voxel_gan_mk4-Copy1.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "%matplotlib inline\n",
    "\n",
    "import matplotlib\n",
    "import numpy as np\n",
    "import matplotlib.pyplot as plt\n",
    "\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem import AllChem, rdMolTransforms\n",
    "import os\n",
    "import fnmatch\n",
    "import numpy as np\n",
    "import deepchem as dc\n",
    "from scipy.sparse import csr_matrix\n",
    "from sklearn.preprocessing import OneHotEncoder\n",
    "from sklearn.mixture import GMM\n",
    "import random\n",
    "from tflearn.activations import leaky_relu\n",
    "from deepchem.utils.rdkit_util import get_xyz_from_mol\n",
    "from deepchem.feat.rdkit_grid_featurizer import convert_atom_to_voxel, compute_centroid, rotate_molecules\n",
    "np.set_printoptions(precision=4)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "from deepchem.feat.graph_features import ConvMolFeaturizer\n",
    "from deepchem.feat.adjacency_fingerprints import AdjacencyFingerprint"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "def featurize_mols(mol_files, max_n_atoms):\n",
    "    featurizer = AdjacencyFingerprint(max_n_atoms=max_n_atoms)\n",
    "    features = []\n",
    "    for idx, mol_file in enumerate(mol_files):\n",
    "        if idx % 32 == 0:\n",
    "            print(idx)\n",
    "        try:\n",
    "            bond_dist_mat = np.zeros((max_n_atoms, max_n_atoms))\n",
    "            angle_mat = np.zeros((max_n_atoms, max_n_atoms, max_n_atoms))\n",
    "            angle_tuples = np.zeros((max_n_atoms, max_n_atoms, max_n_atoms)).astype(np.uint8)\n",
    "            \n",
    "            if \".pdb\" in mol_file:\n",
    "                mol = Chem.MolFromPDBFile(mol_file)\n",
    "            else:\n",
    "                mol = Chem.MolFromMol2File(mol_file)\n",
    "            mol_xyz = get_xyz_from_mol(mol)\n",
    "            centroid = compute_centroid(mol_xyz)\n",
    "            mol_xyz -= centroid\n",
    "            temp = np.zeros((max_n_atoms, 3))\n",
    "            temp[:mol_xyz.shape[0]] = mol_xyz\n",
    "            mol_xyz = temp\n",
    "            \n",
    "            #mol_xyz = rotate_molecules([mol_xyz])[0]\n",
    "\n",
    "            c = mol.GetConformer(0)\n",
    "            \n",
    "            n_bonds = 0\n",
    "            n_angles = 0\n",
    "            for bond in mol.GetBonds():\n",
    "                n_bonds += 1\n",
    "                atom_i, atom_j = (bond.GetBeginAtom().GetIdx(), bond.GetEndAtom().GetIdx())\n",
    "                bond_dist_mat[atom_i, atom_j] = np.power(rdMolTransforms.GetBondLength(c, atom_i, atom_j),2)\n",
    "                bond_dist_mat[atom_j, atom_i] = np.power(rdMolTransforms.GetBondLength(c, atom_i, atom_j),2)\n",
    "                \n",
    "                for sub_bond in bond.GetBeginAtom().GetBonds():\n",
    "                    atom_k = sub_bond.GetEndAtom().GetIdx()\n",
    "                    if atom_k == atom_j or atom_k==atom_i: continue\n",
    "                    angle = np.cos(rdMolTransforms.GetAngleRad(c, atom_j, atom_i, atom_k))\n",
    "                    angle_mat[atom_i, atom_j, atom_k] = angle\n",
    "                    angle_mat[atom_i, atom_k, atom_j] = angle\n",
    "                    \n",
    "                    angle_tuples[atom_i, atom_j, atom_k] = 1\n",
    "                    angle_tuples[atom_i, atom_k, atom_j] = 1\n",
    "                    n_angles += 2\n",
    "                    \n",
    "                for sub_bond in bond.GetEndAtom().GetBonds():\n",
    "                    atom_k = sub_bond.GetEndAtom().GetIdx()\n",
    "                    if atom_k == atom_i or atom_k==atom_j: continue\n",
    "                    angle = np.cos(rdMolTransforms.GetAngleRad(c, atom_i, atom_j, atom_k))\n",
    "                    angle_mat[atom_j, atom_i, atom_k] = angle\n",
    "                    angle_mat[atom_j, atom_k, atom_i] = angle\n",
    "\n",
    "                    angle_tuples[atom_j, atom_i, atom_k] = 1\n",
    "                    angle_tuples[atom_j, atom_k, atom_i] = 1\n",
    "                    n_angles += 2\n",
    "                    \n",
    "            if mol is None:\n",
    "                features.append(None)\n",
    "                continue\n",
    "                \n",
    "            graph_feat = featurizer.featurize([mol])[0]\n",
    "            \n",
    "            features.append((mol_file, bond_dist_mat, mol_xyz, angle_mat, angle_tuples, n_bonds, n_angles, graph_feat))\n",
    "        except:\n",
    "            features.append(None)\n",
    "    return(features)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": true,
    "scrolled": true
   },
   "outputs": [],
   "source": [
    "import pickle\n",
    "max_n_atoms = 12\n",
    "S = 64\n",
    "feature_file = \"./voxel_features_pdbbind.pkl\"\n",
    "if not os.path.exists(feature_file):\n",
    "#if 1== 1:\n",
    "    pdbbind_dir = \"/home/evan/Documents/deep_docking/datasets/v2015/\"\n",
    "    def find_files(directory, pattern):\n",
    "        for root, dirs, files in os.walk(directory):\n",
    "            for basename in files:\n",
    "                if fnmatch.fnmatch(basename, pattern):\n",
    "                    filename = os.path.join(root, basename)\n",
    "                    yield filename\n",
    "    ligand_files = []\n",
    "    for f in find_files(pdbbind_dir, \"*ligand.mol2\"):\n",
    "        ligand_files += [f]\n",
    "    ligand_files = ligand_files[:] + [\"/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\"]*S  \n",
    "    features = featurize_mols(ligand_files, max_n_atoms)\n",
    "    with open(feature_file, \"wb\") as f:\n",
    "        pickle.dump(features, f, protocol=2)\n",
    "else:\n",
    "    with open(feature_file, \"rb\") as f:\n",
    "        features = pickle.load(f)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "features = [f for f in features if f is not None]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "994"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(features)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'/home/evan/Documents/deep_docking/alanine_dipeptide.pdb'"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "features[-1][0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(12, 12)"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "features[0][1].shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 206,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "import tensorflow as tf\n",
    "tf.reset_default_graph()\n",
    "alpha = 0.01\n",
    "n_layers = 1\n",
    "\n",
    "S = 32\n",
    "\n",
    "B = max_n_atoms\n",
    "p = 75\n",
    "\n",
    "z_dim = 16\n",
    "\n",
    "L_list = [p, 64, 64, 128, 256]\n",
    "\n",
    "dihed_per_bond = 1\n",
    "valence = 4\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 207,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "with tf.device('/gpu:0'):\n",
    "    x = tf.placeholder(tf.float32, [S, B, L_list[0]], name=\"atom_features\")\n",
    "    keep_prob = tf.placeholder(tf.float32, name=\"keep_prob\")\n",
    "    \n",
    "    adj_matrix = tf.placeholder(tf.float32, shape=[S, B, B], name=\"adj_matrix\")\n",
    "    \n",
    "    #dist_matrix2d = tf.placeholder(tf.float32, shape=[S, B, B], name=\"dist_matrix2d\")\n",
    "    #bond_dist_mat = tf.placeholder(tf.float32, shape=[S, B, B], name=\"bond_dist_mat\")\n",
    "    \n",
    "    #angle_tensor = tf.placeholder(tf.float32, shape=[S, B, B, B], name=\"angle_tensor\")\n",
    "    angle_tuples = tf.placeholder(tf.float32, shape=[S, B, B, B], name=\"angle_tuples\")\n",
    "    n_bonds = tf.placeholder(tf.float32, shape=[S,1], name=\"nbonds\")\n",
    "    n_angles = tf.placeholder(tf.float32, shape=[S,1], name=\"nangles\")\n",
    "    \n",
    "    \n",
    "    mol_xyz = tf.placeholder(tf.float32, shape=[S, B, 3], name=\"molxyz\")\n",
    "    \n",
    "    z = tf.random_normal([S, B, z_dim], mean=0, stddev=1)\n",
    "    \n",
    "    mol_noise = tf.random_normal([S,B,3], mean=0,stddev=0.0001)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 208,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "#adapted from: http://stackoverflow.com/questions/37009647/compute-pairwise-distance-in-a-batch-without-replicating-tensor-in-tensorflow\n",
    "def compute_distance_matrix(A):\n",
    "    r = tf.reduce_sum(A*A, 1) # turn r into column vector \n",
    "    r = tf.reshape(r, [-1, 1]) \n",
    "    D = r - 2*tf.matmul(A, tf.transpose(A)) + tf.transpose(r)\n",
    "    return(D)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 209,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "building clades and adj\n",
      "0\n",
      "[12, 12]\n",
      "Building hidden layers\n"
     ]
    }
   ],
   "source": [
    "GW_list = [None for i in range(n_layers)]\n",
    "Gb_list = [None for i in range(n_layers)]\n",
    "\n",
    "DW_list = [None for i in range(n_layers)]\n",
    "Db_list = [None for i in range(n_layers)]\n",
    "\n",
    "\n",
    "Gh_list = [x]\n",
    "Dh_list = [x]\n",
    "\n",
    "adj_list = [adj_matrix]\n",
    "B_list = [B]\n",
    "clades_list = []\n",
    "graph_stride = 1.\n",
    "\n",
    "print(\"building clades and adj\")\n",
    "for i in range(n_layers):\n",
    "    print(i)\n",
    "    B_list.append(int(np.ceil(B_list[i]/graph_stride)))\n",
    "    print(B_list)\n",
    "    clades_list.append(tf.stack([tf.one_hot(range(0,B_list[i],int(graph_stride)), depth=B_list[i])]*S, axis=0)) \n",
    "\n",
    "\n",
    "    adj_temp = tf.matmul(clades_list[i], adj_list[i])\n",
    "    sub_adj = tf.matmul(adj_temp, tf.transpose(adj_temp, perm=[0, 2, 1]))\n",
    "    sub_adj = tf.minimum(sub_adj, 1.)\n",
    "    adj_list.append(sub_adj)\n",
    "\n",
    "print(\"Building hidden layers\")\n",
    "for layer_idx in range(n_layers):\n",
    "    GW_list[layer_idx] = tf.Variable(tf.truncated_normal([L_list[layer_idx], L_list[layer_idx+1]], seed=2017), name=\"GW_list%d\" %layer_idx)\n",
    "    Gb_list[layer_idx] = tf.Variable(tf.ones([1, L_list[layer_idx+1]]))\n",
    "    \n",
    "    DW_list[layer_idx] = tf.Variable(tf.truncated_normal([L_list[layer_idx], L_list[layer_idx+1]], seed=2017), name=\"DW_list%d\" %layer_idx)\n",
    "    Db_list[layer_idx] = tf.Variable(tf.ones([1, L_list[layer_idx+1]]))\n",
    "\n",
    "f_w1 = tf.Variable(tf.truncated_normal([L_list[n_layers], L_list[n_layers]]))\n",
    "f_b1 = tf.Variable(tf.ones([L_list[n_layers]]))\n",
    "\n",
    "g_w1_ini = tf.Variable(tf.truncated_normal([1, L_list[n_layers]*2+z_dim, 64]))\n",
    "g_w1 = tf.tile(g_w1_ini, [S, 1, 1])\n",
    "\n",
    "g_b1 = tf.Variable(tf.ones([1, 1, 64]))\n",
    "\n",
    "g_w2_ini = tf.Variable(tf.truncated_normal([1, 64, 3]))\n",
    "g_w2 = tf.tile(g_w2_ini, [S, 1, 1])\n",
    "g_b2 = tf.Variable(tf.ones([1, 1, 3]))\n",
    "\n",
    "d_w1_ini = tf.Variable(tf.truncated_normal([1, B*(L_list[n_layers]*2+1), 32]))\n",
    "d_w1 = tf.tile(d_w1_ini, [S, 1, 1])\n",
    "d_b1 = tf.Variable(tf.ones([1, 1, 32]))\n",
    "\n",
    "d_w2_ini = tf.Variable(tf.truncated_normal([1, 32, 1]))\n",
    "d_w2 = tf.tile(d_w2_ini, [S, 1, 1])\n",
    "d_b2 = tf.Variable(tf.ones([1, 1, 1]))\n",
    "\n",
    "lam1 = tf.Variable(tf.constant(0.01))\n",
    "lam2 = tf.Variable(tf.constant(0.01))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 210,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "def adjacency_conv_layer(x, W, b, adj, clades, L_in, L_out, layer_idx, S, B):\n",
    "    with tf.device('/gpu:0'):\n",
    "        print(\"layer_idx: %d\" %(layer_idx))\n",
    "        h = tf.matmul(adj, x, name=\"adj_mult_%d\" %layer_idx)\n",
    "        h = tf.reshape(h, shape=(S*B, L_in), name=\"adj_reshape_1_%d\" %layer_idx)\n",
    "\n",
    "        h = tf.matmul(h, W, name=\"adjconv_%d\" %layer_idx) + b\n",
    "    \n",
    "        h = tf.nn.tanh(h)\n",
    "        h = tf.reshape(h, (S, B, L_out), name=\"adj_reshape_2_%d\" %layer_idx)  \n",
    "\n",
    "        h = tf.matmul(clades, h)\n",
    "\n",
    "        print(\"within func h:\")\n",
    "        print(h)                                                                                                                              \n",
    "\n",
    "    return(h)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 211,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "#t = sess.run(tf.matmul(dihed_indices[:,:,:,0], x))\n",
    "#t = np.reshape(t, [t.shape[0]*t.shape[1],t.shape[2]])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 212,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'\\ndef compute_dihedral_tensor(mols_batch, angle_tuples_batch):\\n    i_vec = tf.reshape(mols_batch, [S, B, 1, 3])\\n    i_vec = tf.tile(i_vec, [1, 1, B, 1])\\n\\n    j_vec = tf.reshape(mols_batch, [S, 1, B, 3])\\n    j_vec = tf.tile(j_vec, [1, B, 1, 1])\\n\\n    diff = tf.subtract(i_vec, j_vec)\\n    temp = tf.eye(B, batch_shape=[S])\\n    temp = tf.reshape(temp, [S, B, B, 1])\\n    temp = tf.tile(temp, [1, 1, 1, 3])\\n    diff = diff + temp\\n    diff = diff / tf.sqrt(tf.reduce_sum(tf.square(diff), axis=3, keep_dims=True))\\n    temp = tf.sqrt(tf.reduce_sum(tf.square(temp), axis=3, keep_dims=True))\\n    diff = tf.subtract(diff, temp)\\n\\n    print(\"diff should be [S, B, B, 3]\")\\n    print(diff)\\n\\n    ij = tf.tile(tf.reshape(diff, [S, B, 1, B, 3]), [1, 1, B, 1, 1])\\n    ik = tf.tile(tf.reshape(diff, [S, B, B, 1, 3]), [1, 1, 1, B, 1])\\n    cross = tf.cross(ij, ik)\\n    cross = cross / tf.sqrt(tf.reduce_sum(tf.square(cross), axis=4, keep_dims=True))\\n    \\n    ijk = tf.tile(tf.reshape(cross, [S, B, B, 1, B, 3]), [1m 1])\\n    \\n    dps = tf.reduce_sum(tf.multiply(ij ,ik), axis=4)\\n    #dps = tf.where(tf.is_nan(dps), tf.ones_like(dps) * 0., dps)\\n    print(\"dps should be [S, B, B, B]\")\\n    print(dps)\\n\\n    #angles_gen = tf.acos(tf.clip_by_value(dps, -1.0, 1.0))\\n    angles_computed = tf.where(tf.is_nan(dps), tf.zeros_like(dps), dps)\\n    angles_computed = tf.multiply(angles_computed, angle_tuples_batch)\\n    return(angles_computed)\\n'"
      ]
     },
     "execution_count": 212,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "def compute_angle_tensor(mols_batch, angle_tuples_batch):\n",
    "    i_vec = tf.reshape(mols_batch, [S, B, 1, 3])\n",
    "    i_vec = tf.tile(i_vec, [1, 1, B, 1])\n",
    "\n",
    "    j_vec = tf.reshape(mols_batch, [S, 1, B, 3])\n",
    "    j_vec = tf.tile(j_vec, [1, B, 1, 1])\n",
    "\n",
    "    diff = tf.subtract(i_vec, j_vec)\n",
    "    temp = tf.eye(B, batch_shape=[S])\n",
    "    temp = tf.reshape(temp, [S, B, B, 1])\n",
    "    temp = tf.tile(temp, [1, 1, 1, 3])\n",
    "    diff = diff + temp\n",
    "    diff = diff / tf.sqrt(tf.reduce_sum(tf.square(diff), axis=3, keep_dims=True))\n",
    "    temp = tf.sqrt(tf.reduce_sum(tf.square(temp), axis=3, keep_dims=True))\n",
    "    diff = tf.subtract(diff, temp)\n",
    "\n",
    "    print(\"diff should be [S, B, B, 3]\")\n",
    "    print(diff)\n",
    "\n",
    "    ij = tf.tile(tf.reshape(diff, [S, B, 1, B, 3]), [1, 1, B, 1, 1])\n",
    "    ik = tf.tile(tf.reshape(diff, [S, B, B, 1, 3]), [1, 1, 1, B, 1])\n",
    "    dps = tf.reduce_sum(tf.multiply(ij ,ik), axis=4)\n",
    "    #dps = tf.where(tf.is_nan(dps), tf.ones_like(dps) * 0., dps)\n",
    "    print(\"dps should be [S, B, B, B]\")\n",
    "    print(dps)\n",
    "\n",
    "    #angles_gen = tf.acos(tf.clip_by_value(dps, -1.0, 1.0))\n",
    "    angles_computed = tf.where(tf.is_nan(dps), tf.zeros_like(dps), dps)\n",
    "    angles_computed = tf.multiply(angles_computed, angle_tuples_batch)\n",
    "    return(angles_computed)\n",
    "\n",
    "def compute_dist_tensor(mols_batch):\n",
    "    dist_matrix = tf.concat([tf.reshape(compute_distance_matrix(tf.reshape(mol, [B, 3])), (1, B, B)) for mol in tf.split(mols_batch, S, axis=0)], axis=0)\n",
    "    #dist_matrix = tf.where(tf.is_nan(dist_matrix), tf.ones_like(dist_matrix) * 0., dist_matrix)\n",
    "    print(\"dist_matrix\")\n",
    "    print(dist_matrix)\n",
    "    #dist_matrix = compute_distance_matrix(mol)\n",
    "    return(dist_matrix)\n",
    "\n",
    "\"\"\"\n",
    "def compute_dihedral_tensor(mols_batch, angle_tuples_batch):\n",
    "    i_vec = tf.reshape(mols_batch, [S, B, 1, 3])\n",
    "    i_vec = tf.tile(i_vec, [1, 1, B, 1])\n",
    "\n",
    "    j_vec = tf.reshape(mols_batch, [S, 1, B, 3])\n",
    "    j_vec = tf.tile(j_vec, [1, B, 1, 1])\n",
    "\n",
    "    diff = tf.subtract(i_vec, j_vec)\n",
    "    temp = tf.eye(B, batch_shape=[S])\n",
    "    temp = tf.reshape(temp, [S, B, B, 1])\n",
    "    temp = tf.tile(temp, [1, 1, 1, 3])\n",
    "    diff = diff + temp\n",
    "    diff = diff / tf.sqrt(tf.reduce_sum(tf.square(diff), axis=3, keep_dims=True))\n",
    "    temp = tf.sqrt(tf.reduce_sum(tf.square(temp), axis=3, keep_dims=True))\n",
    "    diff = tf.subtract(diff, temp)\n",
    "\n",
    "    print(\"diff should be [S, B, B, 3]\")\n",
    "    print(diff)\n",
    "\n",
    "    ij = tf.tile(tf.reshape(diff, [S, B, 1, B, 3]), [1, 1, B, 1, 1])\n",
    "    ik = tf.tile(tf.reshape(diff, [S, B, B, 1, 3]), [1, 1, 1, B, 1])\n",
    "    cross = tf.cross(ij, ik)\n",
    "    cross = cross / tf.sqrt(tf.reduce_sum(tf.square(cross), axis=4, keep_dims=True))\n",
    "    \n",
    "    ijk = tf.tile(tf.reshape(cross, [S, B, B, 1, B, 3]), [1m 1])\n",
    "    \n",
    "    dps = tf.reduce_sum(tf.multiply(ij ,ik), axis=4)\n",
    "    #dps = tf.where(tf.is_nan(dps), tf.ones_like(dps) * 0., dps)\n",
    "    print(\"dps should be [S, B, B, B]\")\n",
    "    print(dps)\n",
    "\n",
    "    #angles_gen = tf.acos(tf.clip_by_value(dps, -1.0, 1.0))\n",
    "    angles_computed = tf.where(tf.is_nan(dps), tf.zeros_like(dps), dps)\n",
    "    angles_computed = tf.multiply(angles_computed, angle_tuples_batch)\n",
    "    return(angles_computed)\n",
    "\"\"\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 213,
   "metadata": {},
   "outputs": [],
   "source": [
    "def generator(W_list, b_list, h_list, L_list, n_layers):\n",
    "    for layer_idx in range(n_layers):\n",
    "        h_list.append(tf.nn.dropout(adjacency_conv_layer(h_list[layer_idx], W_list[layer_idx],\n",
    "                                                     b_list[layer_idx], adj_list[layer_idx], \n",
    "                                                     clades_list[layer_idx],\n",
    "                                                     L_list[layer_idx], L_list[layer_idx+1],\n",
    "                                                     layer_idx, S, B_list[layer_idx]), keep_prob))\n",
    "    L_final = L_list[n_layers]  \n",
    "    \n",
    "    print(\"h_list[-1]\")\n",
    "    print(h_list[-1])\n",
    "    \n",
    "    print(\"B_list\")\n",
    "    print(B_list)\n",
    "    \n",
    "    fingerprints = tf.tile(tf.reshape(tf.nn.tanh(tf.matmul(tf.reduce_sum(h_list[-1], axis=1), f_w1) + f_b1), [S, 1, L_final]), [1, B, 1])\n",
    "    h_final = tf.concat([h_list[-1], fingerprints, z], axis=2)\n",
    "\n",
    "    \n",
    "    print(\"h afterz\")\n",
    "    print(h_final)\n",
    "    \n",
    "    g_h1 = tf.nn.dropout(leaky_relu(tf.matmul(h_final, g_w1) + g_b1), keep_prob)\n",
    "    #g_h1 = tf.reshape(g_h1, [S, 5, 16])\n",
    "    print(\"g_h1\")\n",
    "    print(g_h1)\n",
    "    g_h2 = tf.reshape(tf.matmul(g_h1, g_w2) + g_b2, [S, B, 3])\n",
    "    #g_h2 = tf.clip_by_value(g_h2, -10., 10.)\n",
    "    return(g_h2)\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 214,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "def discriminator(W_list, b_list, h_list, L_list, n_layers, mols, mol_xyz):\n",
    "    mols = tf.add(mols, mol_noise)\n",
    "    print(\"mols\")\n",
    "    print(mols)\n",
    "    with tf.device('/gpu:0'):\n",
    "        for layer_idx in range(n_layers):\n",
    "            h_list.append(tf.nn.dropout(adjacency_conv_layer(h_list[layer_idx], W_list[layer_idx],\n",
    "                                             b_list[layer_idx], adj_list[layer_idx], \n",
    "                                             clades_list[layer_idx],\n",
    "                                             L_list[layer_idx], L_list[layer_idx+1],\n",
    "                                             layer_idx, S, B_list[layer_idx]), keep_prob))\n",
    "        h_final = h_list[-1]\n",
    "\n",
    "        #COMPUTE ANGLE LOSS:\n",
    "        angle_tensor = compute_angle_tensor(mol_xyz, angle_tuples)\n",
    "        angles_gen = compute_angle_tensor(mols, angle_tuples)\n",
    "\n",
    "        \n",
    "        wrong_angle_loss = tf.divide(tf.reshape(tf.multiply(tf.reduce_sum(tf.squared_difference(angles_gen, angle_tensor), axis=[1,2,3]), lam2), (S,1)), n_angles)\n",
    "        #wrong_angle_loss = tf.where(tf.is_nan(wrong_angle_loss), tf.zeros_like(wrong_angle_loss), wrong_angle_loss)\n",
    "\n",
    "        #wrong_angle_loss = tf.minimum(wrong_angle_loss, 3.14**2)\n",
    "        print(\"wrong_angle_loss\")\n",
    "        print(wrong_angle_loss)\n",
    "        \n",
    "        #COMPUTE BOND LOSS:\n",
    "        dist_matrix_gen = compute_dist_tensor(mols)\n",
    "        bond_dist_gen = tf.multiply(dist_matrix_gen, adj_matrix)\n",
    "        \n",
    "        dist_matrix_real = compute_dist_tensor(mol_xyz)\n",
    "        bond_dist_real = tf.multiply(dist_matrix_real, adj_matrix)\n",
    "\n",
    " \n",
    "        wrong_bond_loss = tf.divide(tf.reshape(tf.multiply(tf.reduce_sum(tf.square(tf.subtract(bond_dist_real, bond_dist_gen)), axis=[1,2]), lam1), (S,1)), n_bonds)\n",
    "        print(\"wrong_bond_loss\")\n",
    "        print(wrong_bond_loss)\n",
    "        \n",
    "        #COMPUTE DIHEDRAL LOSS?\n",
    "        \n",
    "        \n",
    "        feat_i = tf.reshape(h_final, (S, B, 1, L_list[n_layers]))\n",
    "        feat_i = tf.tile(feat_i, [1, 1, B, 1])\n",
    "        \n",
    "        feat_j = tf.reshape(h_final, (S, B, 1, L_list[n_layers]))\n",
    "        feat_j = tf.transpose(feat_j, perm=[0, 2, 1, 3])\n",
    "        feat_j = tf.tile(feat_j, [1, B, 1, 1])\n",
    "        \n",
    "        d_h1 = tf.concat([tf.reshape(dist_matrix_gen, [S, B, B, 1]), feat_i, feat_j], axis=3)\n",
    "        d_h1 = tf.reshape(d_h1, [S, B, B*(L_list[n_layers]*2+1)])\n",
    "        d_h2 = tf.nn.dropout(leaky_relu(tf.matmul(d_h1, d_w1) + d_b1), keep_prob)\n",
    "        d_h2 = tf.divide(tf.reduce_sum(tf.matmul(d_h2, d_w2) + d_b2, axis=1), n_bonds)#, axis=1\n",
    "        print(\"d_h2\")\n",
    "        print(d_h2)\n",
    "        \n",
    "    \n",
    "    return(tf.add(tf.add(wrong_bond_loss, tf.multiply(wrong_angle_loss, 1.)), d_h2), bond_dist_gen, angles_gen, wrong_bond_loss, wrong_angle_loss)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 215,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "\n",
    "theta_D = DW_list[:n_layers] + Db_list[:n_layers] + [d_w1_ini, d_b1, d_w2_ini, d_b2] + [lam1, lam2]\n",
    "\n",
    "theta_G =  GW_list[:n_layers] + Gb_list[:n_layers] + [g_w1_ini, g_b1, g_w2_ini, g_b2, f_w1, f_b1]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 216,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "layer_idx: 0\n",
      "within func h:\n",
      "Tensor(\"MatMul_2:0\", shape=(32, 12, 64), dtype=float32, device=/device:GPU:0)\n",
      "h_list[-1]\n",
      "Tensor(\"dropout/mul:0\", shape=(32, 12, 64), dtype=float32, device=/device:GPU:0)\n",
      "B_list\n",
      "[12, 12]\n",
      "h afterz\n",
      "Tensor(\"concat:0\", shape=(32, 12, 144), dtype=float32, device=/device:GPU:0)\n",
      "g_h1\n",
      "Tensor(\"dropout_1/mul:0\", shape=(32, 12, 64), dtype=float32, device=/device:GPU:0)\n",
      "mols\n",
      "Tensor(\"Add:0\", shape=(32, 12, 3), dtype=float32, device=/device:GPU:0)\n",
      "layer_idx: 0\n",
      "within func h:\n",
      "Tensor(\"MatMul_6:0\", shape=(32, 12, 64), dtype=float32, device=/device:GPU:0)\n",
      "diff should be [S, B, B, 3]\n",
      "Tensor(\"Sub_1:0\", shape=(32, 12, 12, 3), dtype=float32, device=/device:GPU:0)\n",
      "dps should be [S, B, B, B]\n",
      "Tensor(\"Sum_3:0\", shape=(32, 12, 12, 12), dtype=float32, device=/device:GPU:0)\n",
      "diff should be [S, B, B, 3]\n",
      "Tensor(\"Sub_3:0\", shape=(32, 12, 12, 3), dtype=float32, device=/device:GPU:0)\n",
      "dps should be [S, B, B, B]\n",
      "Tensor(\"Sum_6:0\", shape=(32, 12, 12, 12), dtype=float32, device=/device:GPU:0)\n",
      "wrong_angle_loss\n",
      "Tensor(\"truediv:0\", shape=(32, 1), dtype=float32, device=/device:GPU:0)\n",
      "dist_matrix\n",
      "Tensor(\"concat_1:0\", shape=(32, 12, 12), dtype=float32, device=/device:GPU:0)\n",
      "dist_matrix\n",
      "Tensor(\"concat_2:0\", shape=(32, 12, 12), dtype=float32, device=/device:GPU:0)\n",
      "wrong_bond_loss\n",
      "Tensor(\"truediv_1:0\", shape=(32, 1), dtype=float32, device=/device:GPU:0)\n",
      "d_h2\n",
      "Tensor(\"truediv_2:0\", shape=(32, 1), dtype=float32, device=/device:GPU:0)\n",
      "mols\n",
      "Tensor(\"Add_3:0\", shape=(32, 12, 3), dtype=float32, device=/device:GPU:0)\n",
      "layer_idx: 0\n",
      "within func h:\n",
      "Tensor(\"MatMul_73:0\", shape=(32, 12, 64), dtype=float32, device=/device:GPU:0)\n",
      "diff should be [S, B, B, 3]\n",
      "Tensor(\"Sub_6:0\", shape=(32, 12, 12, 3), dtype=float32, device=/device:GPU:0)\n",
      "dps should be [S, B, B, B]\n",
      "Tensor(\"Sum_76:0\", shape=(32, 12, 12, 12), dtype=float32, device=/device:GPU:0)\n",
      "diff should be [S, B, B, 3]\n",
      "Tensor(\"Sub_8:0\", shape=(32, 12, 12, 3), dtype=float32, device=/device:GPU:0)\n",
      "dps should be [S, B, B, B]\n",
      "Tensor(\"Sum_79:0\", shape=(32, 12, 12, 12), dtype=float32, device=/device:GPU:0)\n",
      "wrong_angle_loss\n",
      "Tensor(\"truediv_3:0\", shape=(32, 1), dtype=float32, device=/device:GPU:0)\n",
      "dist_matrix\n",
      "Tensor(\"concat_4:0\", shape=(32, 12, 12), dtype=float32, device=/device:GPU:0)\n",
      "dist_matrix\n",
      "Tensor(\"concat_5:0\", shape=(32, 12, 12), dtype=float32, device=/device:GPU:0)\n",
      "wrong_bond_loss\n",
      "Tensor(\"truediv_4:0\", shape=(32, 1), dtype=float32, device=/device:GPU:0)\n",
      "d_h2\n",
      "Tensor(\"truediv_5:0\", shape=(32, 1), dtype=float32, device=/device:GPU:0)\n"
     ]
    }
   ],
   "source": [
    "import time \n",
    "\n",
    "with tf.device('/gpu:0'):    \n",
    "\n",
    "    G_sample = generator(GW_list, Gb_list, Gh_list, L_list, n_layers)\n",
    "\n",
    "    D_real, bond_dist_real, angles_gen_real, wrong_bond_real, wrong_angle_real = discriminator(DW_list, Db_list, Dh_list, L_list, n_layers, mol_xyz, mol_xyz)\n",
    "    D_fake, bond_dist_fake, angles_gen_fake, wrong_bond_fake, wrong_angle_fake = discriminator(DW_list, Db_list, Dh_list, L_list, n_layers, G_sample, mol_xyz)\n",
    "\n",
    "\n",
    "    D_loss = tf.reduce_mean(D_real) - tf.reduce_mean(D_fake)\n",
    "    G_loss = -tf.reduce_mean(D_fake)\n",
    "    clip_D = []\n",
    "    for p in theta_D[:-2]:\n",
    "        #print(p)\n",
    "        clip_D.append(p.assign(tf.clip_by_value(p, -0.01, 0.01)))\n",
    "    clip_D.append(lam1.assign(tf.clip_by_value(lam1, 0.001, 0.002)))\n",
    "    clip_D.append(lam2.assign(tf.clip_by_value(lam2, 0.001, 0.002)))\n",
    "\n",
    "    D_solver = (tf.train.RMSPropOptimizer(learning_rate=5e-3)\n",
    "                .minimize(-D_loss, var_list=theta_D))\n",
    "    G_solver = (tf.train.RMSPropOptimizer(learning_rate=5e-3)\n",
    "                .minimize(G_loss, var_list=theta_G))\n",
    "\n",
    "mb_size = S\n",
    "\n",
    "sess = tf.Session(config=tf.ConfigProto(log_device_placement=True))\n",
    "sess.run(tf.global_variables_initializer())\n",
    "\n",
    "\n",
    "preds = []\n",
    "\n",
    "d_losses = []\n",
    "g_losses = []\n",
    "#print(sess.run(label_placeholder))\n",
    "\n",
    "\n",
    "    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 217,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "def construct_feed_dict(X, start=None,\n",
    "                      stop=None, y=None,\n",
    "                      keep_prob_val=1.0, train=True,\n",
    "                       shuffle_inds=True):\n",
    "    a = time.time()\n",
    "    if start is None:\n",
    "      start = 0\n",
    "      stop = len(X)\n",
    "    \n",
    "    inds = range(start, stop)\n",
    "    if shuffle_inds:\n",
    "        random.shuffle(inds)\n",
    "\n",
    "    atom_adj_batch = [X[idx][7][0] for idx in inds]\n",
    "    A_batch = np.array([X[idx][7][1] for idx in inds])\n",
    "    mol_xyz_batch = [X[idx][2] for idx in inds]\n",
    "    mol_xyz_batch = rotate_molecules(mol_xyz_batch)\n",
    "\n",
    "    angle_tuples_batch = [X[idx][4] for idx in inds]\n",
    "    n_bonds_batch = np.reshape(np.array([X[idx][5] for idx in inds]), [S,1])\n",
    "    n_angles_batch = np.reshape(np.array([X[idx][6] for idx in inds]), [S,1])\n",
    "\n",
    "    feed_dict = {x: A_batch,\n",
    "                 adj_matrix: atom_adj_batch,\n",
    "                 mol_xyz: mol_xyz_batch,\n",
    "                 angle_tuples: angle_tuples_batch,\n",
    "                 n_bonds: n_bonds_batch,\n",
    "                 n_angles: n_angles_batch,\n",
    "                 keep_prob: keep_prob_val\n",
    "                }\n",
    "    t = time.time()-a\n",
    "    #print(\"Construct feed dict: %f\" %(t))\n",
    "    return(feed_dict)\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 218,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "def generate_molecule(mol_file, new_coords, new_file):\n",
    "    print(mol_file)\n",
    "    print(new_coords[:4])\n",
    "    if \".pdb\" in mol_file:\n",
    "        mol = Chem.MolFromPDBFile(mol_file)\n",
    "    else:\n",
    "        mol = Chem.MolFromMol2File(mol_file)\n",
    "    c = mol.GetConformer(0)\n",
    "    for i in range(mol.GetNumAtoms()):\n",
    "        c.SetAtomPosition(i, new_coords[i].tolist())\n",
    "    Chem.MolToMolFile(mol, new_file)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'/home/evan/Documents/deep_docking/datasets/v2015/3s77/3s77_ligand.mol2'"
      ]
     },
     "execution_count": 219,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "features[3][0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2.00235199928\n",
      "Training epoch 0\n",
      "Iter: 0\n",
      "D loss: -3e+03\n",
      "G_loss: 8.681e+03\n",
      "real:\n",
      "[[-0.5771 -0.132   1.6194]\n",
      " [-0.2458  0.8916  0.512 ]\n",
      " [ 0.5299  0.2861 -0.839 ]\n",
      " [ 0.293  -1.0458 -1.2925]]\n",
      "fake:\n",
      "[[ 54.3732  37.5077   8.5255]\n",
      " [ 53.7052   9.8994  14.2594]\n",
      " [ 62.7978   8.2975  12.4038]\n",
      " [ 56.8955  18.0756   7.5751]]\n",
      "bond real:\n",
      "[[ 0.      2.384   0.      0.    ]\n",
      " [ 2.384   0.      2.7934  0.    ]\n",
      " [ 0.      2.7934  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[   0.      315.2351    0.        0.    ]\n",
      " [ 315.2351    0.      209.2322    0.    ]\n",
      " [   0.      209.2322    0.      341.5046]\n",
      " [   0.        0.      341.5046    0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5181]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5181 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.     -0.      0.7323]\n",
      " [ 0.     -0.      0.     -0.    ]\n",
      " [ 0.      0.7323 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.5137e-10]\n",
      " [ -8.8992e-10]\n",
      " [ -1.0341e-09]\n",
      " [ -8.5607e-10]]\n",
      "bond loss fake:\n",
      "[[-47740.8906]\n",
      " [ -2875.1199]\n",
      " [ -7141.188 ]\n",
      " [ -5440.416 ]]\n",
      "angle loss real:\n",
      "[[ -4.1332e-12]\n",
      " [ -4.5600e-11]\n",
      " [ -6.2402e-11]\n",
      " [ -5.8265e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0009]\n",
      " [-0.0027]\n",
      " [-0.0037]\n",
      " [-0.0029]]\n",
      "lam1\n",
      "-0.00368385\n",
      "lam2\n",
      "-0.00394073\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 41.9462  27.5258  10.0326]\n",
      " [ 48.4678  33.4942   8.672 ]\n",
      " [ 63.8632  31.6109  -8.0787]\n",
      " [ 21.6469  51.4706  18.1444]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 59.4933  -3.2678  45.2213]\n",
      " [ 27.1022 -45.0109  19.6532]\n",
      " [ 50.037  -24.6149  25.2459]\n",
      " [ 32.7577 -14.953   61.3875]]\n",
      "1.38754200935\n",
      "Training epoch 100\n",
      "Iter: 100\n",
      "D loss: 0.08886\n",
      "G_loss: 0.2125\n",
      "real:\n",
      "[[ 1.0737 -0.3596 -1.3003]\n",
      " [-0.2201 -0.8375 -0.6064]\n",
      " [-0.6014 -0.083   0.8355]\n",
      " [-0.2521  1.2801  1.0713]]\n",
      "fake:\n",
      "[[ -1.1772  10.6791   5.3572]\n",
      " [ -1.0519   9.8398   3.1127]\n",
      " [ -0.711    8.7079   1.2396]\n",
      " [ -0.8195   9.3803   2.5035]]\n",
      "bond real:\n",
      "[[ 0.      2.3827  0.      0.    ]\n",
      " [ 2.3827  0.      2.7931  0.    ]\n",
      " [ 0.      2.7931  0.      2.036 ]\n",
      " [ 0.      0.      2.036   0.    ]]\n",
      "bond fake:\n",
      "[[  3.0518e-05   7.5882e+00   0.0000e+00   0.0000e+00]\n",
      " [  7.5882e+00   0.0000e+00   4.8680e+00   0.0000e+00]\n",
      " [  0.0000e+00   4.8680e+00   0.0000e+00   3.1097e+00]\n",
      " [  0.0000e+00   0.0000e+00   3.1097e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5181  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.9936]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.9936  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.4248e-10]\n",
      " [ -8.6686e-10]\n",
      " [ -1.0678e-09]\n",
      " [ -5.7292e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0442]\n",
      " [-0.0671]\n",
      " [-0.0512]\n",
      " [-0.0639]]\n",
      "angle loss real:\n",
      "[[ -4.3072e-11]\n",
      " [ -1.1172e-10]\n",
      " [ -5.8666e-11]\n",
      " [ -5.2135e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0046]\n",
      " [-0.0017]\n",
      " [-0.0016]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00270354\n",
      "lam2\n",
      "-0.00394264\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ -1.0353  10.8924   5.2097]\n",
      " [ -0.6276  10.1153   2.8318]\n",
      " [ -1.412    8.3663   1.4073]\n",
      " [ -1.0239   9.1262   2.6831]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 11.1539   6.9223   9.7481]\n",
      " [  9.3003   7.6056   7.283 ]\n",
      " [ 15.8927   9.6546  13.5404]\n",
      " [ 13.6585   4.5109   9.5559]]\n",
      "1.36622714996\n",
      "Training epoch 200\n",
      "Iter: 200\n",
      "D loss: 0.06506\n",
      "G_loss: -0.2417\n",
      "real:\n",
      "[[-1.0919  1.0395 -0.8368]\n",
      " [-0.6355 -0.4313 -0.7264]\n",
      " [ 0.7171 -0.7115  0.2147]\n",
      " [ 1.0102  0.1034  1.3486]]\n",
      "fake:\n",
      "[[  3.5378  13.1066   4.0883]\n",
      " [  3.6425  11.867    3.0973]\n",
      " [  2.9313  10.4714   1.9222]\n",
      " [  2.8819  10.9445   3.1689]]\n",
      "bond real:\n",
      "[[ 0.      2.3833  0.      0.    ]\n",
      " [ 2.3833  0.      2.7944  0.    ]\n",
      " [ 0.      2.7944  0.      2.036 ]\n",
      " [ 0.      0.      2.036   0.    ]]\n",
      "bond fake:\n",
      "[[  3.0518e-05   2.4948e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.4948e+00   0.0000e+00   4.2349e+00   0.0000e+00]\n",
      " [  0.0000e+00   4.2349e+00   0.0000e+00   1.8217e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.8217e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.7375]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.7375  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -8.3779e-10]\n",
      " [ -6.3727e-10]\n",
      " [ -1.4213e-09]\n",
      " [ -3.2939e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0041]\n",
      " [-0.0184]\n",
      " [-0.0171]\n",
      " [-0.0331]]\n",
      "angle loss real:\n",
      "[[ -7.5259e-11]\n",
      " [ -1.0205e-10]\n",
      " [ -1.5967e-11]\n",
      " [ -7.6298e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0042]\n",
      " [-0.0023]\n",
      " [-0.0024]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00339661\n",
      "lam2\n",
      "-0.00413309\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  3.5656  12.9747   3.9915]\n",
      " [  3.7532  11.9455   2.9834]\n",
      " [  2.8226  10.602    2.0942]\n",
      " [  3.0485  10.6547   3.2604]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.6887   9.1763   3.7892]\n",
      " [  6.1718   9.3637   4.7003]\n",
      " [ 11.9061  13.2882   5.4076]\n",
      " [  9.8742  10.2945   6.2295]]\n",
      "1.51118803024\n",
      "Training epoch 300\n",
      "Iter: 300\n",
      "D loss: 0.07128\n",
      "G_loss: 0.2386\n",
      "real:\n",
      "[[-0.4954  0.7932 -1.4486]\n",
      " [-0.9569  0.449  -0.016 ]\n",
      " [ 0.0207 -0.6048  0.8369]\n",
      " [ 1.4316 -0.6373  0.6278]]\n",
      "fake:\n",
      "[[  0.7948  18.8787  -1.0092]\n",
      " [  1.771   16.4432  -1.3814]\n",
      " [  1.7224  14.7836  -1.2872]\n",
      " [  0.7887  15.1874   0.3266]]\n",
      "bond real:\n",
      "[[ 0.      2.3851  0.      0.    ]\n",
      " [ 2.3851  0.      2.7923  0.    ]\n",
      " [ 0.      2.7923  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[  6.1035e-05   4.9887e+00   0.0000e+00   0.0000e+00]\n",
      " [  4.9887e+00  -6.1035e-05   3.5401e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.5400e+00   0.0000e+00   1.9708e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.9708e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.1826]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [ 0.     -0.1826  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.7756e-09]\n",
      " [ -1.9112e-09]\n",
      " [ -1.0571e-09]\n",
      " [ -1.9414e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0423]\n",
      " [-0.0704]\n",
      " [-0.041 ]\n",
      " [-0.1078]]\n",
      "angle loss real:\n",
      "[[ -9.5203e-11]\n",
      " [ -4.0267e-11]\n",
      " [ -2.6513e-11]\n",
      " [ -8.6665e-11]]\n",
      "angle loss fake:\n",
      "[[-0.001 ]\n",
      " [-0.0025]\n",
      " [-0.0017]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00566123\n",
      "lam2\n",
      "-0.00403644\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  0.9673  18.3965  -1.2309]\n",
      " [  1.8681  16.9531  -1.4557]\n",
      " [  1.8593  14.7314  -1.2615]\n",
      " [  0.9589  15.2651   0.1076]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  7.7915e+00   1.1782e+01  -8.7414e-03]\n",
      " [  5.0024e+00   1.1962e+01   1.0958e+00]\n",
      " [  8.6926e+00   1.6873e+01   6.5416e-01]\n",
      " [  8.6546e+00   1.3809e+01   7.6427e-01]]\n",
      "1.37272500992\n",
      "Training epoch 400\n",
      "Iter: 400\n",
      "D loss: 0.03019\n",
      "G_loss: 0.3045\n",
      "real:\n",
      "[[-0.9866 -1.357  -0.3981]\n",
      " [ 0.4829 -0.904  -0.2591]\n",
      " [ 0.7275  0.7327 -0.0241]\n",
      " [-0.2239  1.5283  0.6813]]\n",
      "fake:\n",
      "[[ -1.486   12.671   -0.9567]\n",
      " [ -2.6885  11.9153  -1.814 ]\n",
      " [ -2.19    10.9538  -1.3069]\n",
      " [ -2.637   11.3525  -0.1386]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3839e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3839e+00   0.0000e+00   2.7943e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7943e+00   2.3842e-07   2.0360e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0360e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ -3.0518e-05   2.7898e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.7898e+00   0.0000e+00   1.9781e+00   0.0000e+00]\n",
      " [  0.0000e+00   1.9781e+00   0.0000e+00   1.7307e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.7307e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5182]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5182  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.0784]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [ 0.     -0.0784  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -8.5344e-10]\n",
      " [ -5.0832e-10]\n",
      " [ -6.8307e-10]\n",
      " [ -4.5135e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0027]\n",
      " [-0.0076]\n",
      " [-0.0113]\n",
      " [-0.0088]]\n",
      "angle loss real:\n",
      "[[ -1.7648e-11]\n",
      " [ -1.1407e-10]\n",
      " [ -1.6363e-10]\n",
      " [ -2.5378e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0013]\n",
      " [-0.0024]\n",
      " [-0.0019]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00298873\n",
      "lam2\n",
      "-0.00405107\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ -1.4784  12.6264  -1.094 ]\n",
      " [ -2.4722  12.0028  -2.0091]\n",
      " [ -2.0589  11.125   -1.2623]\n",
      " [ -2.5003  11.2914  -0.0936]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ -2.1037   7.1937  -2.5345]\n",
      " [ -1.8635   7.0192  -1.7872]\n",
      " [ -0.5994  11.0758  -2.5982]\n",
      " [ -0.5418   9.6806  -2.5207]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.36917090416\n",
      "Training epoch 500\n",
      "Iter: 500\n",
      "D loss: 0.07105\n",
      "G_loss: 0.849\n",
      "real:\n",
      "[[ 0.1262 -1.6379 -0.524 ]\n",
      " [ 0.0842 -0.1825 -1.0379]\n",
      " [-0.2918  0.986   0.0966]\n",
      " [ 0.0814  0.8344  1.4653]]\n",
      "fake:\n",
      "[[ -2.1854  11.8097  -3.6363]\n",
      " [ -3.5068  10.717   -4.2168]\n",
      " [ -3.5828   9.1241  -3.3544]\n",
      " [ -3.6084   9.4975  -2.0282]]\n",
      "bond real:\n",
      "[[ 0.      2.3846  0.      0.    ]\n",
      " [ 2.3846  0.      2.7937  0.    ]\n",
      " [ 0.      2.7937  0.      2.036 ]\n",
      " [ 0.      0.      2.036   0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   3.4940e+00   0.0000e+00   0.0000e+00]\n",
      " [  3.4940e+00   0.0000e+00   3.3015e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.3015e+00   0.0000e+00   1.8029e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.8029e+00  -1.5259e-05]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5181  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.1357]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [ 0.     -0.1357  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -7.1528e-11]\n",
      " [ -6.9534e-10]\n",
      " [ -1.3564e-09]\n",
      " [ -1.2582e-09]]\n",
      "bond loss fake:\n",
      "[[-0.009 ]\n",
      " [-0.0192]\n",
      " [-0.017 ]\n",
      " [-0.0306]]\n",
      "angle loss real:\n",
      "[[ -3.5340e-12]\n",
      " [ -1.6234e-10]\n",
      " [ -7.3887e-11]\n",
      " [ -1.8572e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0004]\n",
      " [-0.002 ]\n",
      " [-0.0015]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00323617\n",
      "lam2\n",
      "-0.00405634\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ -2.1128  11.7825  -3.5679]\n",
      " [ -3.6205  10.7351  -4.0738]\n",
      " [ -3.5997   9.2214  -3.407 ]\n",
      " [ -3.6986   9.6102  -2.1395]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ -1.8699   8.2201  -4.3156]\n",
      " [ -1.8533   6.9399  -2.816 ]\n",
      " [ -1.3962  11.6198  -5.144 ]\n",
      " [ -1.3409  10.5552  -4.3834]]\n",
      "1.38383793831\n",
      "Training epoch 600\n",
      "Iter: 600\n",
      "D loss: 0.1351\n",
      "G_loss: -2.301\n",
      "real:\n",
      "[[ 0.7629 -0.1002  1.543 ]\n",
      " [-0.5741 -0.3544  0.8139]\n",
      " [-0.6706  0.2045 -0.7584]\n",
      " [ 0.4817  0.2501 -1.5985]]\n",
      "fake:\n",
      "[[  2.1001  11.0912  -7.1605]\n",
      " [  1.6627  10.1015  -7.3867]\n",
      " [  2.0616   9.187   -6.5018]\n",
      " [  2.5476   9.0351  -5.1334]]\n",
      "bond real:\n",
      "[[ 0.      2.3848  0.      0.    ]\n",
      " [ 2.3848  0.      2.7939  0.    ]\n",
      " [ 0.      2.7939  0.      2.0355]\n",
      " [ 0.      0.      2.0355  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      1.5043  0.      0.    ]\n",
      " [ 1.5043  0.      1.808   0.    ]\n",
      " [ 0.      1.808   0.      1.528 ]\n",
      " [ 0.      0.      1.528   0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5178]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5178  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.8632]\n",
      " [ 0.     -0.      0.      0.    ]\n",
      " [-0.     -0.8632  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.5775e-09]\n",
      " [ -1.3451e-09]\n",
      " [ -2.2524e-09]\n",
      " [ -1.9206e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0083]\n",
      " [-0.0128]\n",
      " [-0.0066]\n",
      " [-0.0093]]\n",
      "angle loss real:\n",
      "[[ -9.7289e-11]\n",
      " [ -9.0935e-11]\n",
      " [ -7.9735e-11]\n",
      " [ -6.1770e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0004]\n",
      " [-0.0022]\n",
      " [-0.0016]\n",
      " [-0.0011]]\n",
      "lam1\n",
      "-0.00443452\n",
      "lam2\n",
      "-0.00392709\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  2.2149  11.1329  -7.2039]\n",
      " [  1.7726  10.2885  -7.5106]\n",
      " [  1.9363   9.3574  -6.5899]\n",
      " [  2.5671   9.1132  -5.1409]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  3.8941   7.826   -6.4598]\n",
      " [  4.4258   6.8446  -4.5183]\n",
      " [  3.7475  11.1948  -8.5425]\n",
      " [  4.2369   9.9004  -6.6404]]\n",
      "1.36912512779\n",
      "Training epoch 700\n",
      "Iter: 700\n",
      "D loss: 0.02499\n",
      "G_loss: 0.5873\n",
      "real:\n",
      "[[-1.6177 -0.4872  0.3447]\n",
      " [-0.3033 -0.0282  1.0123]\n",
      " [ 1.0294  0.083   0.0097]\n",
      " [ 0.8916  0.4324 -1.3667]]\n",
      "fake:\n",
      "[[  2.9521  10.3465  -9.7104]\n",
      " [  2.1545   9.124   -9.7865]\n",
      " [  2.1784   8.4386  -8.2217]\n",
      " [  3.2592   8.2526  -7.0926]]\n",
      "bond real:\n",
      "[[ 0.      2.3835  0.      0.    ]\n",
      " [ 2.3835  0.      2.7927  0.    ]\n",
      " [ 0.      2.7927  0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.0241  0.      0.    ]\n",
      " [ 2.0241  0.      2.978   0.    ]\n",
      " [ 0.      2.978   0.      3.1677]\n",
      " [ 0.      0.      3.1677  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.8486]\n",
      " [ 0.     -0.      0.      0.    ]\n",
      " [-0.     -0.8486  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -3.7429e-10]\n",
      " [ -1.3232e-09]\n",
      " [ -1.1586e-09]\n",
      " [ -7.6538e-10]]\n",
      "bond loss fake:\n",
      "[[-0.003 ]\n",
      " [-0.011 ]\n",
      " [-0.0105]\n",
      " [-0.0102]]\n",
      "angle loss real:\n",
      "[[ -3.1886e-11]\n",
      " [ -1.0634e-10]\n",
      " [ -5.2595e-11]\n",
      " [ -4.7706e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0001]\n",
      " [-0.002 ]\n",
      " [-0.0016]\n",
      " [-0.001 ]]\n",
      "lam1\n",
      "-0.00324135\n",
      "lam2\n",
      "-0.004254\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  3.049   10.299   -9.7845]\n",
      " [  2.1012   9.1139  -9.7286]\n",
      " [  2.1928   8.3063  -8.2536]\n",
      " [  3.373    8.1986  -7.0632]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  4.2557   7.4353  -8.5981]\n",
      " [  4.5301   5.9105  -5.5191]\n",
      " [  3.2976   9.9506 -11.8819]\n",
      " [  4.2242   8.4781  -7.8385]]\n",
      "1.36004710197\n",
      "Training epoch 800\n",
      "Iter: 800\n",
      "D loss: 0.03144\n",
      "G_loss: 0.05103\n",
      "real:\n",
      "[[-0.3137  1.6953  0.0213]\n",
      " [-0.955   0.3226  0.3186]\n",
      " [-0.079  -1.0167 -0.1636]\n",
      " [ 1.3477 -1.0013 -0.1763]]\n",
      "fake:\n",
      "[[  2.0725  10.9962 -11.1122]\n",
      " [  0.9627   9.8542 -11.058 ]\n",
      " [  1.173    9.0689  -9.5214]\n",
      " [  2.2439   9.0485  -8.5526]]\n",
      "bond real:\n",
      "[[ 0.      2.3834  0.      0.    ]\n",
      " [ 2.3834  0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[ -3.0518e-05   2.3527e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3527e+00   0.0000e+00   3.8600e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.8600e+00   0.0000e+00   2.3951e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.3951e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.6683]\n",
      " [ 0.     -0.      0.      0.    ]\n",
      " [-0.     -0.6683  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.1656e-09]\n",
      " [ -1.3021e-09]\n",
      " [ -1.0094e-09]\n",
      " [ -1.0415e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0031]\n",
      " [-0.0076]\n",
      " [-0.0202]\n",
      " [-0.008 ]]\n",
      "angle loss real:\n",
      "[[ -1.5275e-10]\n",
      " [ -5.8484e-11]\n",
      " [ -5.9629e-11]\n",
      " [ -3.0544e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0001]\n",
      " [-0.0019]\n",
      " [-0.0015]\n",
      " [-0.0011]]\n",
      "lam1\n",
      "-0.00371447\n",
      "lam2\n",
      "-0.00394466\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  1.9392  11.1784 -11.078 ]\n",
      " [  0.9528   9.9169 -11.1027]\n",
      " [  1.1183   9.2033  -9.5179]\n",
      " [  2.3463   9.015   -8.5409]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  6.8402   9.7275  -9.4938]\n",
      " [  5.8524   7.0417  -6.4368]\n",
      " [  4.2697  10.8542 -12.6841]\n",
      " [  5.2926   9.6333  -8.472 ]]\n",
      "1.35778808594\n",
      "Training epoch 900\n",
      "Iter: 900\n",
      "D loss: 0.007003\n",
      "G_loss: -0.1024\n",
      "real:\n",
      "[[-1.3235  0.7179  0.8403]\n",
      " [-0.9303  0.0574 -0.4988]\n",
      " [ 0.7    -0.2359 -0.7218]\n",
      " [ 1.5538 -0.5394  0.3802]]\n",
      "fake:\n",
      "[[ 4.5719  9.6951 -8.9373]\n",
      " [ 3.6476  8.5425 -9.168 ]\n",
      " [ 3.8566  7.9178 -7.7917]\n",
      " [ 4.6333  7.8462 -6.6107]]\n",
      "bond real:\n",
      "[[ 0.      2.3831  0.      0.    ]\n",
      " [ 2.3831  0.      2.7936  0.    ]\n",
      " [ 0.      2.7936  0.      2.0361]\n",
      " [ 0.      0.      2.0361  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.3059  0.      0.    ]\n",
      " [ 2.3059  0.      2.5358  0.    ]\n",
      " [ 0.      2.5358  0.      1.721 ]\n",
      " [ 0.      0.      1.721   0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [ 0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5181  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.7243]\n",
      " [ 0.     -0.      0.      0.    ]\n",
      " [-0.     -0.7243  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -5.2345e-10]\n",
      " [ -2.1677e-09]\n",
      " [ -9.8643e-10]\n",
      " [ -1.6125e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0009]\n",
      " [-0.0306]\n",
      " [-0.0264]\n",
      " [-0.0416]]\n",
      "angle loss real:\n",
      "[[ -9.4549e-12]\n",
      " [ -7.6900e-11]\n",
      " [ -3.7249e-11]\n",
      " [ -2.3962e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0018]\n",
      " [-0.0012]\n",
      " [-0.0012]]\n",
      "lam1\n",
      "-0.00522595\n",
      "lam2\n",
      "-0.00364246\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 4.6517  9.6245 -8.8791]\n",
      " [ 3.5646  8.4266 -9.147 ]\n",
      " [ 3.847   7.8175 -7.649 ]\n",
      " [ 4.6011  7.8805 -6.5594]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.1361  10.1216  -8.4447]\n",
      " [  8.1452   6.9748  -5.4558]\n",
      " [  6.6939  10.4802 -11.9782]\n",
      " [  7.7716   9.1499  -7.5516]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.37191700935\n",
      "Training epoch 1000\n",
      "Iter: 1000\n",
      "D loss: 0.02522\n",
      "G_loss: 0.4041\n",
      "real:\n",
      "[[-0.2403  0.4941  1.6344]\n",
      " [ 0.8497  0.2837  0.5613]\n",
      " [ 0.3579 -0.4712 -0.8465]\n",
      " [-0.9672 -0.3066 -1.3492]]\n",
      "fake:\n",
      "[[ 6.7737  9.8144 -7.8952]\n",
      " [ 5.6809  8.5912 -8.5241]\n",
      " [ 5.1748  8.0683 -7.145 ]\n",
      " [ 6.0128  8.2567 -6.3257]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3838e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3838e+00   2.3842e-07   2.7936e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7936e+00   0.0000e+00   2.0356e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0356e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      2.9863  0.      0.    ]\n",
      " [ 2.9863  0.      1.9986  0.    ]\n",
      " [ 0.      1.9986  0.      1.2919]\n",
      " [ 0.      0.      1.2919  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.     -0.     -0.1736]\n",
      " [ 0.     -0.      0.      0.    ]\n",
      " [ 0.     -0.1736  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -7.4993e-09]\n",
      " [ -1.2813e-09]\n",
      " [ -1.7187e-09]\n",
      " [ -1.6466e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0034]\n",
      " [-0.0113]\n",
      " [-0.0095]\n",
      " [-0.004 ]]\n",
      "angle loss real:\n",
      "[[ -1.7337e-10]\n",
      " [ -7.6809e-11]\n",
      " [ -4.9522e-11]\n",
      " [ -2.8077e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0017]\n",
      " [-0.0015]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00424004\n",
      "lam2\n",
      "-0.00450551\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 6.7686  9.7958 -7.944 ]\n",
      " [ 5.7606  8.6001 -8.4356]\n",
      " [ 5.154   8.0602 -7.2402]\n",
      " [ 5.9623  8.3276 -6.343 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  9.3657  11.011   -6.5533]\n",
      " [  9.7123   8.2693  -4.3508]\n",
      " [  9.2298  10.9548 -10.4276]\n",
      " [  9.4405  10.797   -6.2407]]\n",
      "1.36521100998\n",
      "Training epoch 1100\n",
      "Iter: 1100\n",
      "D loss: 0.06523\n",
      "G_loss: 0.4866\n",
      "real:\n",
      "[[-0.0024 -0.5628 -1.6298]\n",
      " [ 0.5516 -0.8739 -0.2226]\n",
      " [ 0.3037  0.3009  0.9401]\n",
      " [-0.8529  1.1358  0.9123]]\n",
      "fake:\n",
      "[[ 9.8188  9.3681 -8.2865]\n",
      " [ 9.0058  7.7847 -8.5967]\n",
      " [ 7.9582  6.8474 -7.3526]\n",
      " [ 9.0803  7.0943 -6.1374]]\n",
      "bond real:\n",
      "[[ 0.      2.3835  0.      0.    ]\n",
      " [ 2.3835  0.      2.7935  0.    ]\n",
      " [ 0.      2.7935  0.      2.035 ]\n",
      " [ 0.      0.      2.035   0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.0222  0.      0.    ]\n",
      " [ 3.0222  0.      3.5611  0.    ]\n",
      " [ 0.      3.5611  0.      2.7021]\n",
      " [ 0.      0.      2.7021  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5181 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.0868]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [ 0.     -0.0868  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.5483e-10]\n",
      " [ -8.9465e-10]\n",
      " [ -2.0194e-09]\n",
      " [ -3.1742e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0072]\n",
      " [-0.0202]\n",
      " [-0.0259]\n",
      " [-0.0168]]\n",
      "angle loss real:\n",
      "[[ -1.0425e-11]\n",
      " [ -8.2243e-11]\n",
      " [ -3.6079e-11]\n",
      " [ -2.3928e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0018]\n",
      " [-0.0013]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00431194\n",
      "lam2\n",
      "-0.00403527\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 9.7889  9.2194 -8.2298]\n",
      " [ 8.9703  7.908  -8.6637]\n",
      " [ 7.9696  6.9463 -7.3303]\n",
      " [ 9.0891  7.1091 -6.1486]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 10.3967   9.6486  -6.9309]\n",
      " [  9.5709   7.2821  -4.2138]\n",
      " [ 10.6115   9.4048 -11.3191]\n",
      " [  9.618    9.6406  -6.2334]]\n",
      "1.36319804192\n",
      "Training epoch 1200\n",
      "Iter: 1200\n",
      "D loss: 0.07134\n",
      "G_loss: 0.3414\n",
      "real:\n",
      "[[-1.4275 -0.8646 -0.4335]\n",
      " [-0.9323  0.4715  0.1612]\n",
      " [ 0.6979  0.5559  0.5201]\n",
      " [ 1.6619 -0.1628 -0.2478]]\n",
      "fake:\n",
      "[[ 12.8156   8.5783  -6.0027]\n",
      " [ 12.3229   7.3181  -6.7133]\n",
      " [ 11.0487   6.6456  -5.8624]\n",
      " [ 11.6829   6.855   -4.9186]]\n",
      "bond real:\n",
      "[[ 0.      2.384   0.      0.    ]\n",
      " [ 2.384   0.      2.7933  0.    ]\n",
      " [ 0.      2.7933  0.      2.0359]\n",
      " [ 0.      0.      2.0359  0.    ]]\n",
      "bond fake:\n",
      "[[ -6.1035e-05   2.7567e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.7567e+00  -3.0518e-05   2.7352e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7352e+00   0.0000e+00   1.7791e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.7791e+00  -3.0518e-05]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5181 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.0183]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [ 0.     -0.0183  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.8470e-10]\n",
      " [ -4.0038e-10]\n",
      " [ -4.2576e-10]\n",
      " [ -1.5585e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0166]\n",
      " [-0.0122]\n",
      " [-0.014 ]]\n",
      "angle loss real:\n",
      "[[ -3.3010e-12]\n",
      " [ -1.3392e-10]\n",
      " [ -8.8630e-11]\n",
      " [ -2.2272e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0008]\n",
      " [-0.0015]\n",
      " [-0.0013]\n",
      " [-0.0012]]\n",
      "lam1\n",
      "-0.0028618\n",
      "lam2\n",
      "-0.00395464\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 12.859    8.6117  -5.9225]\n",
      " [ 12.2615   7.2307  -6.7544]\n",
      " [ 11.0644   6.5654  -6.0097]\n",
      " [ 11.572    6.8969  -4.959 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 14.0573   9.6734  -5.3163]\n",
      " [ 11.9972   7.6344  -2.5332]\n",
      " [ 13.7762   8.5636  -9.6594]\n",
      " [ 12.5377  10.1366  -5.1886]]\n",
      "1.36953902245\n",
      "Training epoch 1300\n",
      "Iter: 1300\n",
      "D loss: 0.03696\n",
      "G_loss: 0.4258\n",
      "real:\n",
      "[[-0.9954 -1.0227  0.9676]\n",
      " [-0.116  -1.0066 -0.3014]\n",
      " [ 0.4221  0.4944 -0.8025]\n",
      " [ 0.6893  1.535   0.1363]]\n",
      "fake:\n",
      "[[ 14.3617   9.9119  -5.712 ]\n",
      " [ 13.2844   8.6437  -6.5085]\n",
      " [ 12.2673   7.2649  -5.6319]\n",
      " [ 12.3642   7.7349  -4.0446]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3838e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3838e+00  -2.3842e-07   2.7932e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7932e+00   0.0000e+00   2.0358e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0358e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   4.6442e+00   0.0000e+00   0.0000e+00]\n",
      " [  4.6442e+00   0.0000e+00   3.0351e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.0351e+00   0.0000e+00   2.9078e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.9078e+00   3.0518e-05]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5183]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5183  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.339]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.339  0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -2.1148e-09]\n",
      " [ -3.1963e-09]\n",
      " [ -9.0539e-10]\n",
      " [ -1.7961e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0079]\n",
      " [-0.0152]\n",
      " [-0.019 ]\n",
      " [-0.0081]]\n",
      "angle loss real:\n",
      "[[ -4.6629e-11]\n",
      " [ -5.6947e-11]\n",
      " [ -7.8330e-11]\n",
      " [ -3.3455e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0002]\n",
      " [-0.0013]\n",
      " [-0.001 ]\n",
      " [-0.001 ]]\n",
      "lam1\n",
      "-0.00514725\n",
      "lam2\n",
      "-0.00357939\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 14.3192  10.0196  -5.8043]\n",
      " [ 13.2099   8.497   -6.627 ]\n",
      " [ 12.2727   7.2149  -5.6792]\n",
      " [ 12.3826   7.6432  -4.0095]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 13.6826  11.1394  -6.0553]\n",
      " [ 10.5395   8.5244  -3.33  ]\n",
      " [ 13.6929   9.7639  -9.8862]\n",
      " [ 12.2286  10.9871  -5.7204]]\n",
      "1.37826704979\n",
      "Training epoch 1400\n",
      "Iter: 1400\n",
      "D loss: 0.04049\n",
      "G_loss: -0.08162\n",
      "real:\n",
      "[[-1.0344 -1.3186  0.4053]\n",
      " [-0.4175 -0.0212  0.971 ]\n",
      " [ 0.7489  0.7107  0.0237]\n",
      " [ 0.703   0.629  -1.4   ]]\n",
      "fake:\n",
      "[[ 13.9151   8.8598  -4.4745]\n",
      " [ 13.3424   7.4738  -5.231 ]\n",
      " [ 12.5877   6.2367  -4.5376]\n",
      " [ 12.7876   6.9109  -3.5294]]\n",
      "bond real:\n",
      "[[ 0.      2.3844  0.      0.    ]\n",
      " [ 2.3844  0.      2.7933  0.    ]\n",
      " [ 0.      2.7933  0.      2.0367]\n",
      " [ 0.      0.      2.0367  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.6524  0.      0.    ]\n",
      " [ 2.6524  0.      1.9519  0.    ]\n",
      " [ 0.      1.9519  0.      1.1166]\n",
      " [ 0.      0.      1.1166  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5181 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.0528]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.0528  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.9884e-10]\n",
      " [ -8.5320e-10]\n",
      " [ -8.5945e-10]\n",
      " [ -1.7851e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0031]\n",
      " [-0.0082]\n",
      " [-0.0134]\n",
      " [-0.0023]]\n",
      "angle loss real:\n",
      "[[ -7.5103e-11]\n",
      " [ -6.3423e-11]\n",
      " [ -8.0246e-11]\n",
      " [ -5.8020e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0008]\n",
      " [-0.0014]\n",
      " [-0.0014]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00271517\n",
      "lam2\n",
      "-0.00399578\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 13.7134   8.8025  -4.4663]\n",
      " [ 13.3646   7.3683  -5.1461]\n",
      " [ 12.7632   6.3205  -4.5461]\n",
      " [ 12.6262   6.8932  -3.6411]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 14.6714  10.9249  -3.0171]\n",
      " [ 11.9089   8.4714  -0.797 ]\n",
      " [ 14.6379   9.5828  -6.7083]\n",
      " [ 13.8246  10.9368  -2.3287]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.37011814117\n",
      "Training epoch 1500\n",
      "Iter: 1500\n",
      "D loss: 0.05121\n",
      "G_loss: 0.6338\n",
      "real:\n",
      "[[-1.1052 -0.4602 -1.2409]\n",
      " [-0.7254  0.7065 -0.3036]\n",
      " [ 0.4013  0.3594  0.8811]\n",
      " [ 1.4294 -0.6057  0.6633]]\n",
      "fake:\n",
      "[[ 13.3878   7.4115  -6.3974]\n",
      " [ 12.9029   6.0922  -6.697 ]\n",
      " [ 11.8516   5.0724  -6.1927]\n",
      " [ 11.6953   5.5798  -5.0762]]\n",
      "bond real:\n",
      "[[ 0.      2.3846  0.      0.    ]\n",
      " [ 2.3846  0.      2.7925  0.    ]\n",
      " [ 0.      2.7925  0.      2.036 ]\n",
      " [ 0.      0.      2.036   0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.0562  0.      0.    ]\n",
      " [ 2.0562  0.      2.4856  0.    ]\n",
      " [ 0.      2.4856  0.      1.2919]\n",
      " [ 0.      0.      1.2919  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5178]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5178 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.0279]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [ 0.     -0.0279  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.1201e-10]\n",
      " [ -1.0043e-09]\n",
      " [ -1.0530e-09]\n",
      " [ -1.1474e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0037]\n",
      " [-0.0142]\n",
      " [-0.0238]\n",
      " [-0.0099]]\n",
      "angle loss real:\n",
      "[[ -4.9129e-12]\n",
      " [ -8.2219e-11]\n",
      " [ -3.3151e-11]\n",
      " [ -8.0109e-12]]\n",
      "angle loss fake:\n",
      "[[-0.0006]\n",
      " [-0.0012]\n",
      " [-0.001 ]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00483604\n",
      "lam2\n",
      "-0.00323851\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 13.4128   7.3742  -6.4077]\n",
      " [ 12.8852   6.1754  -6.8066]\n",
      " [ 11.9312   5.0483  -6.1373]\n",
      " [ 11.6288   5.5337  -5.0858]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 13.7834  10.0865  -3.9746]\n",
      " [ 10.8427   7.7015  -2.4066]\n",
      " [ 14.2543   7.8952  -7.6243]\n",
      " [ 13.2411   9.7654  -3.7291]]\n",
      "1.37353587151\n",
      "Training epoch 1600\n",
      "Iter: 1600\n",
      "D loss: 0.1047\n",
      "G_loss: -2.501\n",
      "real:\n",
      "[[ 0.1859  1.6755 -0.3622]\n",
      " [ 0.8076  0.2858 -0.6193]\n",
      " [ 0.1863 -0.9751  0.2849]\n",
      " [-1.1798 -0.9863  0.6966]]\n",
      "fake:\n",
      "[[ 13.1148   7.1022  -6.5899]\n",
      " [ 12.5062   5.6364  -6.5282]\n",
      " [ 11.8515   4.5969  -6.0218]\n",
      " [ 11.426    4.9824  -4.6144]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3841e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3841e+00   0.0000e+00   2.7935e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7935e+00   0.0000e+00   2.0364e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0364e+00   9.5367e-07]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.6452e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.6452e+00   3.0518e-05   1.8773e+00   0.0000e+00]\n",
      " [  0.0000e+00   1.8773e+00   0.0000e+00   2.2210e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.2210e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5184]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5184 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.3887]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.3887  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.6306e-09]\n",
      " [ -1.4145e-09]\n",
      " [ -1.2259e-09]\n",
      " [ -2.6488e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0041]\n",
      " [-0.007 ]\n",
      " [-0.0081]\n",
      " [-0.004 ]]\n",
      "angle loss real:\n",
      "[[ -6.0657e-12]\n",
      " [ -3.3402e-11]\n",
      " [ -4.9732e-11]\n",
      " [ -4.6088e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0004]\n",
      " [-0.0014]\n",
      " [-0.0013]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00484286\n",
      "lam2\n",
      "-0.00360228\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 13.1042   7.136   -6.5507]\n",
      " [ 12.4572   5.6517  -6.5436]\n",
      " [ 11.8047   4.5977  -6.0636]\n",
      " [ 11.3797   5.0464  -4.5754]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 13.4121  10.4988  -5.1494]\n",
      " [ 10.5013   8.1013  -4.2788]\n",
      " [ 13.786    7.6243  -8.5361]\n",
      " [ 12.2708   9.7895  -4.4406]]\n",
      "1.37087416649\n",
      "Training epoch 1700\n",
      "Iter: 1700\n",
      "D loss: 0.036\n",
      "G_loss: -0.7094\n",
      "real:\n",
      "[[-0.8098  1.097  -1.0554]\n",
      " [-0.4452  0.859   0.426 ]\n",
      " [ 0.2222 -0.6301  0.7875]\n",
      " [ 1.0329 -1.3259 -0.1581]]\n",
      "fake:\n",
      "[[ 17.077    8.1732  -2.7583]\n",
      " [ 16.7088   6.9622  -3.3896]\n",
      " [ 15.2177   5.8353  -3.1544]\n",
      " [ 14.4708   6.0849  -2.1759]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3844e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3844e+00   0.0000e+00   2.7935e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7935e+00   0.0000e+00   2.0355e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0355e+00   4.7684e-07]]\n",
      "bond fake:\n",
      "[[ 0.      2.4133  0.      0.    ]\n",
      " [ 2.4133  0.      3.8045  0.    ]\n",
      " [ 0.      3.8045  0.      1.4626]\n",
      " [ 0.      0.      1.4626  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [-0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.2078]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [ 0.     -0.2078  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.3187e-09]\n",
      " [ -5.1781e-10]\n",
      " [ -8.6411e-10]\n",
      " [ -1.1998e-09]]\n",
      "bond loss fake:\n",
      "[[-0.005 ]\n",
      " [-0.0077]\n",
      " [-0.0106]\n",
      " [-0.0074]]\n",
      "angle loss real:\n",
      "[[ -2.3435e-11]\n",
      " [ -2.8340e-11]\n",
      " [ -2.1065e-11]\n",
      " [ -7.4448e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0002]\n",
      " [-0.0017]\n",
      " [-0.0014]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00305755\n",
      "lam2\n",
      "-0.00404027\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 17.0649   8.066   -2.7354]\n",
      " [ 16.5971   6.8985  -3.3888]\n",
      " [ 15.2053   5.773   -3.0726]\n",
      " [ 14.5522   6.0776  -2.1249]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 17.619   10.7199  -3.4621]\n",
      " [ 14.3237   8.4738  -2.6239]\n",
      " [ 17.9745   7.3502  -6.8005]\n",
      " [ 16.6273   9.8549  -2.9093]]\n",
      "1.36957287788\n",
      "Training epoch 1800\n",
      "Iter: 1800\n",
      "D loss: 0.01579\n",
      "G_loss: -0.1009\n",
      "real:\n",
      "[[ 1.3426  0.4523  0.9828]\n",
      " [ 0.9612 -0.3272 -0.2942]\n",
      " [-0.6744 -0.5471 -0.5591]\n",
      " [-1.6294  0.422  -0.1296]]\n",
      "fake:\n",
      "[[ 13.6218   6.785   -5.2906]\n",
      " [ 12.9546   5.6295  -5.6018]\n",
      " [ 12.3111   4.2511  -5.4672]\n",
      " [ 11.204    4.7614  -4.3946]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7932  0.    ]\n",
      " [ 0.      2.7932  0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      1.8162  0.      0.    ]\n",
      " [ 1.8162  0.      2.2979  0.    ]\n",
      " [ 0.      2.2979  0.      2.2777]\n",
      " [ 0.      0.      2.2777  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.1361]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.1361  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -9.7258e-10]\n",
      " [ -1.4138e-09]\n",
      " [ -2.1011e-09]\n",
      " [ -4.6133e-10]]\n",
      "bond loss fake:\n",
      "[[-0.003 ]\n",
      " [-0.0111]\n",
      " [-0.0135]\n",
      " [-0.0083]]\n",
      "angle loss real:\n",
      "[[ -8.0500e-11]\n",
      " [ -1.8228e-11]\n",
      " [ -4.8841e-11]\n",
      " [ -5.1935e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0008]\n",
      " [-0.0016]\n",
      " [-0.0015]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00529661\n",
      "lam2\n",
      "-0.00415717\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 13.5657   6.7941  -5.2582]\n",
      " [ 12.9689   5.5725  -5.5659]\n",
      " [ 12.3081   4.3004  -5.4203]\n",
      " [ 11.1652   4.7482  -4.4472]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 13.9806   9.6402  -4.771 ]\n",
      " [ 11.064    7.7728  -2.974 ]\n",
      " [ 14.7399   6.3376  -7.0805]\n",
      " [ 12.8766   8.9922  -4.7676]]\n",
      "1.36583185196\n",
      "Training epoch 1900\n",
      "Iter: 1900\n",
      "D loss: 0.02256\n",
      "G_loss: 0.7608\n",
      "real:\n",
      "[[ 0.2812  0.8184 -1.4914]\n",
      " [ 0.8377 -0.2925 -0.5747]\n",
      " [ 0.1283 -0.424   0.9329]\n",
      " [-1.2471 -0.1019  1.1332]]\n",
      "fake:\n",
      "[[ 14.8791  10.3519  -6.2338]\n",
      " [ 14.6584   9.02    -6.5542]\n",
      " [ 14.2882   7.397   -5.8854]\n",
      " [ 13.4149   7.7277  -4.683 ]]\n",
      "bond real:\n",
      "[[ 0.      2.3843  0.      0.    ]\n",
      " [ 2.3843  0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.067   0.      0.    ]\n",
      " [ 2.067   0.      3.1205  0.    ]\n",
      " [ 0.      3.1205  0.      2.7849]\n",
      " [ 0.      0.      2.7849  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5182]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5182 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.3651]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.3651  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -5.4454e-09]\n",
      " [ -1.4751e-09]\n",
      " [ -1.2955e-09]\n",
      " [ -1.3245e-09]]\n",
      "bond loss fake:\n",
      "[[-0.002 ]\n",
      " [-0.0195]\n",
      " [-0.0187]\n",
      " [-0.0116]]\n",
      "angle loss real:\n",
      "[[ -3.4562e-12]\n",
      " [ -1.1720e-11]\n",
      " [ -5.5397e-11]\n",
      " [ -4.9625e-11]]\n",
      "angle loss fake:\n",
      "[[ -9.0229e-05]\n",
      " [ -1.4948e-03]\n",
      " [ -1.2158e-03]\n",
      " [ -1.1550e-03]]\n",
      "lam1\n",
      "-0.00548002\n",
      "lam2\n",
      "-0.00369746\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 14.9641  10.4019  -6.2686]\n",
      " [ 14.6813   8.9962  -6.6134]\n",
      " [ 14.2593   7.4837  -5.8332]\n",
      " [ 13.4      7.7032  -4.6505]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 15.4972  12.7306  -6.3857]\n",
      " [ 12.6938  10.5034  -4.6438]\n",
      " [ 16.6244   9.8489  -8.2715]\n",
      " [ 14.7889  11.2793  -7.2713]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.36793494225\n",
      "Training epoch 2000\n",
      "Iter: 2000\n",
      "D loss: 0.009867\n",
      "G_loss: 0.01974\n",
      "real:\n",
      "[[-0.9969  1.3968  0.1677]\n",
      " [-0.9149 -0.1044  0.5192]\n",
      " [ 0.332  -0.9584 -0.1946]\n",
      " [ 1.5798 -0.3341 -0.4923]]\n",
      "fake:\n",
      "[[ 13.5474   8.0637  -7.6544]\n",
      " [ 12.8556   6.8405  -7.778 ]\n",
      " [ 12.7614   5.4919  -7.1506]\n",
      " [ 11.6771   5.8922  -6.3039]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3843e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3843e+00   0.0000e+00   2.7941e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7941e+00   2.3842e-07   2.0354e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0354e+00  -4.7684e-07]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.1304e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.1304e+00   0.0000e+00   2.4038e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.4038e+00   0.0000e+00   2.2913e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.2913e+00  -3.0518e-05]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5178]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5178  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.0881]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.0881  0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.0571e-09]\n",
      " [ -1.8381e-09]\n",
      " [ -2.4367e-09]\n",
      " [ -1.9962e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0006]\n",
      " [-0.0109]\n",
      " [-0.0189]\n",
      " [-0.0094]]\n",
      "angle loss real:\n",
      "[[ -2.1794e-11]\n",
      " [ -9.8443e-11]\n",
      " [ -2.4077e-11]\n",
      " [ -7.3842e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0006]\n",
      " [-0.0019]\n",
      " [-0.0016]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00511043\n",
      "lam2\n",
      "-0.00422383\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 13.5605   8.02    -7.711 ]\n",
      " [ 12.932    6.86    -7.8396]\n",
      " [ 12.827    5.5261  -7.1169]\n",
      " [ 11.7286   5.9711  -6.1965]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 13.1158  10.333   -6.7772]\n",
      " [ 10.0111   8.3082  -5.0597]\n",
      " [ 14.7681   7.8668  -8.1852]\n",
      " [ 12.3918   8.989   -6.7941]]\n",
      "1.37578606606\n",
      "Training epoch 2100\n",
      "Iter: 2100\n",
      "D loss: 0.00452\n",
      "G_loss: 0.1057\n",
      "real:\n",
      "[[-1.5537 -0.2675 -0.6983]\n",
      " [-0.7923  0.633   0.2984]\n",
      " [ 0.7648  0.1572  0.6761]\n",
      " [ 1.5813 -0.5227 -0.2762]]\n",
      "fake:\n",
      "[[ 13.9775   6.7617  -6.7361]\n",
      " [ 13.4406   5.4142  -6.8659]\n",
      " [ 12.8633   4.259   -5.982 ]\n",
      " [ 11.6693   4.8565  -5.5864]]\n",
      "bond real:\n",
      "[[ 0.      2.384   0.      0.    ]\n",
      " [ 2.384   0.      2.7947  0.    ]\n",
      " [ 0.      2.7947  0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.1716  0.      0.    ]\n",
      " [ 2.1716  0.      2.323   0.    ]\n",
      " [ 0.      2.323   0.      1.7833]\n",
      " [ 0.      0.      1.7833  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.002]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [ 0.    -0.002 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -7.4128e-10]\n",
      " [ -1.4217e-09]\n",
      " [ -2.6777e-09]\n",
      " [ -1.9989e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0006]\n",
      " [-0.022 ]\n",
      " [-0.0309]\n",
      " [-0.0111]]\n",
      "angle loss real:\n",
      "[[ -1.7020e-10]\n",
      " [ -8.9781e-11]\n",
      " [ -3.7387e-11]\n",
      " [ -2.9202e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0009]\n",
      " [-0.0017]\n",
      " [-0.0015]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00552012\n",
      "lam2\n",
      "-0.00402767\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 13.8596   6.836   -6.7962]\n",
      " [ 13.4423   5.4509  -6.9098]\n",
      " [ 12.9527   4.2016  -5.9815]\n",
      " [ 11.7934   4.8762  -5.5862]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 13.3586   9.7505  -6.316 ]\n",
      " [ 10.0127   7.6756  -4.8787]\n",
      " [ 15.0361   6.4836  -7.3069]\n",
      " [ 12.6523   7.7114  -6.5801]]\n",
      "1.36529994011\n",
      "Training epoch 2200\n",
      "Iter: 2200\n",
      "D loss: 0.02983\n",
      "G_loss: 0.05617\n",
      "real:\n",
      "[[ 1.683  -0.0782 -0.3669]\n",
      " [ 0.2847 -0.0087 -1.018 ]\n",
      " [-1.0164 -0.1826  0.0166]\n",
      " [-0.9513  0.2695  1.3683]]\n",
      "fake:\n",
      "[[ 16.5995   7.0361  -4.9697]\n",
      " [ 16.3037   5.6536  -4.7898]\n",
      " [ 15.9453   4.8134  -3.874 ]\n",
      " [ 14.746    5.504   -3.3073]]\n",
      "bond real:\n",
      "[[ 0.      2.3843  0.      0.    ]\n",
      " [ 2.3843  0.      2.7932  0.    ]\n",
      " [ 0.      2.7932  0.      2.0355]\n",
      " [ 0.      0.      2.0355  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      1.6648  0.      0.    ]\n",
      " [ 1.6648  0.      1.908   0.    ]\n",
      " [ 0.      1.908   0.      2.2184]\n",
      " [ 0.      0.      2.2184  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5178]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5178  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.2469]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.     -0.2469 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.4458e-09]\n",
      " [ -6.4354e-10]\n",
      " [ -1.2091e-09]\n",
      " [ -1.1493e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0021]\n",
      " [-0.0057]\n",
      " [-0.0061]\n",
      " [-0.0016]]\n",
      "angle loss real:\n",
      "[[ -9.1119e-12]\n",
      " [ -1.4784e-11]\n",
      " [ -1.1113e-10]\n",
      " [ -3.8253e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0005]\n",
      " [-0.0019]\n",
      " [-0.0019]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00311745\n",
      "lam2\n",
      "-0.00418201\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 16.6234   7.0094  -4.9305]\n",
      " [ 16.4455   5.7474  -4.7791]\n",
      " [ 15.9226   4.7154  -3.8354]\n",
      " [ 14.6478   5.4593  -3.3385]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 16.5646   9.3486  -4.922 ]\n",
      " [ 13.0393   7.64    -3.2121]\n",
      " [ 18.0647   6.6865  -5.1953]\n",
      " [ 15.6524   8.4944  -4.3824]]\n",
      "1.38535690308\n",
      "Training epoch 2300\n",
      "Iter: 2300\n",
      "D loss: 0.08366\n",
      "G_loss: 1.234\n",
      "real:\n",
      "[[ 0.9567 -1.428  -0.1365]\n",
      " [-0.4441 -0.9208  0.2689]\n",
      " [-0.6263  0.7381  0.36  ]\n",
      " [ 0.1137  1.6107 -0.4924]]\n",
      "fake:\n",
      "[[ 15.987    8.3885  -3.5743]\n",
      " [ 15.728    6.7902  -3.2547]\n",
      " [ 15.0968   5.6665  -2.4061]\n",
      " [ 13.7717   6.4579  -2.1989]]\n",
      "bond real:\n",
      "[[ 0.      2.3842  0.      0.    ]\n",
      " [ 2.3842  0.      2.7941  0.    ]\n",
      " [ 0.      2.7941  0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[  6.1035e-05   2.6427e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.6427e+00   6.1035e-05   2.2667e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.2667e+00   0.0000e+00   2.2208e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.2208e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.038]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [ 0.    -0.038 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -1.4497e-09]\n",
      " [ -6.2725e-10]\n",
      " [ -8.5755e-10]\n",
      " [ -5.4847e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0012]\n",
      " [-0.0066]\n",
      " [-0.0085]\n",
      " [-0.0012]]\n",
      "angle loss real:\n",
      "[[ -3.5262e-10]\n",
      " [ -1.1803e-10]\n",
      " [ -9.5908e-11]\n",
      " [ -2.8989e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0008]\n",
      " [-0.0017]\n",
      " [-0.0016]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00250113\n",
      "lam2\n",
      "-0.0037267\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 15.9608   8.3985  -3.5613]\n",
      " [ 15.7335   6.7797  -3.2802]\n",
      " [ 15.0798   5.6543  -2.4308]\n",
      " [ 13.7551   6.4953  -2.2155]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 14.2625   9.9288  -4.5016]\n",
      " [ 10.9718   8.5451  -3.5628]\n",
      " [ 16.2792   7.7893  -3.9021]\n",
      " [ 14.1818   8.7133  -4.1847]]\n",
      "1.3588578701\n",
      "Training epoch 2400\n",
      "Iter: 2400\n",
      "D loss: 0.05127\n",
      "G_loss: -0.1958\n",
      "real:\n",
      "[[-1.3718 -0.593  -0.86  ]\n",
      " [-0.0932 -1.0459 -0.1226]\n",
      " [ 0.9672  0.1676  0.3211]\n",
      " [ 0.4978  1.4712  0.6614]]\n",
      "fake:\n",
      "[[ 17.9543   8.875   -4.4981]\n",
      " [ 17.3973   7.5955  -4.2609]\n",
      " [ 17.0972   6.2084  -3.3899]\n",
      " [ 15.6256   6.6919  -3.1558]]\n",
      "bond real:\n",
      "[[  9.5367e-07   2.3841e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3841e+00  -2.3842e-07   2.7930e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7930e+00   0.0000e+00   2.0354e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0354e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      1.4786  0.      0.    ]\n",
      " [ 1.4786  0.      2.6324  0.    ]\n",
      " [ 0.      2.6324  0.      2.1519]\n",
      " [ 0.      0.      2.1519  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5181  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.064]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.064 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -7.2648e-10]\n",
      " [ -1.4286e-09]\n",
      " [ -8.2136e-10]\n",
      " [ -2.6396e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0011]\n",
      " [-0.0056]\n",
      " [-0.0187]\n",
      " [-0.0068]]\n",
      "angle loss real:\n",
      "[[ -2.0214e-10]\n",
      " [ -6.3875e-11]\n",
      " [ -4.4719e-11]\n",
      " [ -2.2020e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0009]\n",
      " [-0.0016]\n",
      " [-0.0017]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00240657\n",
      "lam2\n",
      "-0.00401423\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 17.9065   8.8376  -4.5141]\n",
      " [ 17.3731   7.5608  -4.2498]\n",
      " [ 16.9386   6.178   -3.4319]\n",
      " [ 15.6463   6.7288  -3.0824]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 17.751   11.0758  -5.3603]\n",
      " [ 14.0336   9.566   -3.9122]\n",
      " [ 19.2865   8.551   -4.5918]\n",
      " [ 16.7228   9.8965  -4.2917]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.36704421043\n",
      "Training epoch 2500\n",
      "Iter: 2500\n",
      "D loss: 0.04619\n",
      "G_loss: 0.5741\n",
      "real:\n",
      "[[-0.1014 -0.4493  1.6616]\n",
      " [ 0.8833  0.0433  0.5792]\n",
      " [ 0.2979  0.075  -0.986 ]\n",
      " [-1.0798  0.3309 -1.2547]]\n",
      "fake:\n",
      "[[ 13.651    8.2209  -2.404 ]\n",
      " [ 13.4391   6.7137  -2.4063]\n",
      " [ 13.069    5.5952  -1.784 ]\n",
      " [ 11.5975   6.0255  -2.039 ]]\n",
      "bond real:\n",
      "[[ 0.      2.3836  0.      0.    ]\n",
      " [ 2.3836  0.      2.7933  0.    ]\n",
      " [ 0.      2.7933  0.      2.0359]\n",
      " [ 0.      0.      2.0359  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.1432  0.      0.    ]\n",
      " [ 2.1432  0.      1.6511  0.    ]\n",
      " [ 0.      1.6511  0.      2.118 ]\n",
      " [ 0.      0.      2.118   0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5178]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5178 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.0197]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.0197 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.4207e-09]\n",
      " [ -2.0309e-09]\n",
      " [ -1.2002e-09]\n",
      " [ -2.2662e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0036]\n",
      " [-0.0065]\n",
      " [-0.0096]\n",
      " [-0.0007]]\n",
      "angle loss real:\n",
      "[[ -2.3756e-11]\n",
      " [ -3.8117e-11]\n",
      " [ -5.9494e-11]\n",
      " [ -1.3559e-10]]\n",
      "angle loss fake:\n",
      "[[-0.0009]\n",
      " [-0.0019]\n",
      " [-0.0015]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00437662\n",
      "lam2\n",
      "-0.00408835\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 13.6923   8.2394  -2.4687]\n",
      " [ 13.4163   6.7322  -2.3646]\n",
      " [ 13.0595   5.6027  -1.8324]\n",
      " [ 11.587    5.9823  -2.0414]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 13.3269  10.5078  -2.7594]\n",
      " [  9.8743   9.0377  -2.3974]\n",
      " [ 14.6865   8.3858  -2.091 ]\n",
      " [ 11.8752   9.7597  -1.7666]]\n",
      "1.37393784523\n",
      "Training epoch 2600\n",
      "Iter: 2600\n",
      "D loss: 0.0188\n",
      "G_loss: 0.1562\n",
      "real:\n",
      "[[ 0.6277 -1.3162  0.9201]\n",
      " [ 0.6298  0.2245  0.8189]\n",
      " [-0.0808  0.8712 -0.5488]\n",
      " [-1.1767  0.2206 -1.1902]]\n",
      "fake:\n",
      "[[ 15.1303  10.2247  -3.6543]\n",
      " [ 15.2733   8.5539  -3.6617]\n",
      " [ 15.3634   6.955   -3.3202]\n",
      " [ 14.1036   7.322   -3.3121]]\n",
      "bond real:\n",
      "[[ -4.7684e-07   2.3847e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3847e+00   0.0000e+00   2.7927e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7927e+00   0.0000e+00   2.0362e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0362e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      2.5137  0.      0.    ]\n",
      " [ 2.5137  0.      2.9166  0.    ]\n",
      " [ 0.      2.9166  0.      2.2757]\n",
      " [ 0.      0.      2.2757  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [-0.     0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.2596]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.2596 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.6775e-09]\n",
      " [ -7.1451e-10]\n",
      " [ -2.1722e-09]\n",
      " [ -1.0695e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0023]\n",
      " [-0.0101]\n",
      " [-0.0415]\n",
      " [-0.0136]]\n",
      "angle loss real:\n",
      "[[ -2.2315e-10]\n",
      " [ -8.3225e-11]\n",
      " [ -6.2007e-11]\n",
      " [ -1.9751e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0018]\n",
      " [-0.0015]\n",
      " [-0.0015]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00447062\n",
      "lam2\n",
      "-0.00383177\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 15.1724  10.1877  -3.5808]\n",
      " [ 15.3035   8.5977  -3.6153]\n",
      " [ 15.3692   6.9576  -3.2596]\n",
      " [ 14.0705   7.2285  -3.3809]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 14.9979  11.6326  -4.8003]\n",
      " [ 11.684   10.0727  -3.9246]\n",
      " [ 16.3489   9.9756  -3.0624]\n",
      " [ 14.0848   9.925   -3.609 ]]\n",
      "1.36331391335\n",
      "Training epoch 2700\n",
      "Iter: 2700\n",
      "D loss: 0.01677\n",
      "G_loss: -0.08678\n",
      "real:\n",
      "[[-0.8964 -0.4985 -1.3861]\n",
      " [-0.7287  0.6632 -0.3829]\n",
      " [ 0.255   0.3598  0.9339]\n",
      " [ 1.3701 -0.5246  0.8351]]\n",
      "fake:\n",
      "[[ 13.8902   9.4871  -3.6576]\n",
      " [ 13.9747   7.8261  -3.4406]\n",
      " [ 13.9747   6.5137  -2.5876]\n",
      " [ 12.6109   6.5687  -2.822 ]]\n",
      "bond real:\n",
      "[[ 0.      2.3836  0.      0.    ]\n",
      " [ 2.3836  0.      2.7939  0.    ]\n",
      " [ 0.      2.7939  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.4964  0.      0.    ]\n",
      " [ 2.4964  0.      2.7514  0.    ]\n",
      " [ 0.      2.7514  0.      2.2086]\n",
      " [ 0.      0.      2.2086  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.1865]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.1865 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.6360e-09]\n",
      " [ -1.1751e-09]\n",
      " [ -1.3337e-09]\n",
      " [ -1.2885e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0105]\n",
      " [-0.0183]\n",
      " [-0.0057]]\n",
      "angle loss real:\n",
      "[[ -4.7785e-11]\n",
      " [ -9.3799e-11]\n",
      " [ -4.1106e-11]\n",
      " [ -4.2604e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0013]\n",
      " [-0.0018]\n",
      " [-0.0016]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00442318\n",
      "lam2\n",
      "-0.0038727\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 13.8734   9.3896  -3.6034]\n",
      " [ 13.9699   7.8001  -3.4806]\n",
      " [ 13.9911   6.5201  -2.4808]\n",
      " [ 12.5687   6.4853  -2.8137]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 13.9058  10.4265  -4.6492]\n",
      " [ 10.5467   8.9087  -4.1658]\n",
      " [ 14.6088   9.069   -3.1514]\n",
      " [ 12.5614   9.1709  -3.7197]]\n",
      "1.37270212173\n",
      "Training epoch 2800\n",
      "Iter: 2800\n",
      "D loss: 0.06421\n",
      "G_loss: 0.8106\n",
      "real:\n",
      "[[-0.6115  0.6541  1.4735]\n",
      " [-0.542  -0.6437  0.6399]\n",
      " [ 0.0772 -0.4914 -0.9051]\n",
      " [ 1.0763  0.481  -1.2084]]\n",
      "fake:\n",
      "[[ 14.9445  10.2977  -4.6471]\n",
      " [ 14.7063   9.058   -4.4719]\n",
      " [ 14.5972   7.8287  -3.3839]\n",
      " [ 13.1704   7.8748  -3.534 ]]\n",
      "bond real:\n",
      "[[ 0.      2.3833  0.      0.    ]\n",
      " [ 2.3833  0.      2.7941  0.    ]\n",
      " [ 0.      2.7941  0.      2.0353]\n",
      " [ 0.      0.      2.0353  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      1.5841  0.      0.    ]\n",
      " [ 1.5841  0.      2.7036  0.    ]\n",
      " [ 0.      2.7036  0.      1.9339]\n",
      " [ 0.      0.      1.9339  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.      0.0422]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.      0.0422 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.3634e-09]\n",
      " [ -4.6717e-10]\n",
      " [ -1.1195e-09]\n",
      " [ -1.0335e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0013]\n",
      " [-0.006 ]\n",
      " [-0.0103]\n",
      " [-0.0028]]\n",
      "angle loss real:\n",
      "[[ -1.0092e-10]\n",
      " [ -1.1824e-10]\n",
      " [ -2.1203e-11]\n",
      " [ -5.7943e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0009]\n",
      " [-0.0023]\n",
      " [-0.0016]\n",
      " [-0.0017]]\n",
      "lam1\n",
      "-0.00307249\n",
      "lam2\n",
      "-0.00427578\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 14.9764  10.3349  -4.6276]\n",
      " [ 14.708    9.0857  -4.4828]\n",
      " [ 14.5233   7.8166  -3.3776]\n",
      " [ 13.221    7.8842  -3.5799]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 15.4998  11.6819  -6.0878]\n",
      " [ 11.4818   9.8174  -4.9175]\n",
      " [ 16.1718  10.3152  -4.2627]\n",
      " [ 15.0381   9.5625  -5.9944]]\n",
      "1.37251091003\n",
      "Training epoch 2900\n",
      "Iter: 2900\n",
      "D loss: 0.01019\n",
      "G_loss: -0.1334\n",
      "real:\n",
      "[[-0.1158 -1.5859 -0.6668]\n",
      " [ 0.8454 -0.6305  0.0731]\n",
      " [ 0.3282  0.9506  0.2352]\n",
      " [-1.0578  1.2658  0.3586]]\n",
      "fake:\n",
      "[[ 13.5363  12.8628  -4.0109]\n",
      " [ 13.3528  11.3048  -3.9123]\n",
      " [ 13.2211  10.6278  -2.4437]\n",
      " [ 11.5029  10.4391  -2.5319]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3840e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3840e+00   0.0000e+00   2.7932e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7932e+00   0.0000e+00   2.0357e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0357e+00  -4.7684e-07]]\n",
      "bond fake:\n",
      "[[ 0.      2.5403  0.      0.    ]\n",
      " [ 2.5403  0.      2.5717  0.    ]\n",
      " [ 0.      2.5717  0.      2.9749]\n",
      " [ 0.      0.      2.9749  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.1517]\n",
      " [ 0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.1517 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -4.4439e-10]\n",
      " [ -5.6311e-10]\n",
      " [ -1.3516e-09]\n",
      " [ -1.0275e-09]]\n",
      "bond loss fake:\n",
      "[[-0.003 ]\n",
      " [-0.0087]\n",
      " [-0.0212]\n",
      " [-0.0052]]\n",
      "angle loss real:\n",
      "[[ -1.6165e-10]\n",
      " [ -1.5693e-10]\n",
      " [ -6.1336e-11]\n",
      " [ -3.3028e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0018]\n",
      " [-0.0016]\n",
      " [-0.0018]]\n",
      "lam1\n",
      "-0.00384316\n",
      "lam2\n",
      "-0.0043062\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 13.5055  12.9069  -4.0115]\n",
      " [ 13.4105  11.3193  -3.8451]\n",
      " [ 13.2114  10.5863  -2.4973]\n",
      " [ 11.4527  10.4684  -2.5762]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 13.5473  10.9321  -6.5048]\n",
      " [  9.7068  11.28    -3.5061]\n",
      " [ 14.3361  12.1643  -3.2889]\n",
      " [ 13.7514  11.7058  -4.6617]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.37497496605\n",
      "Training epoch 3000\n",
      "Iter: 3000\n",
      "D loss: 0.05691\n",
      "G_loss: -0.8324\n",
      "real:\n",
      "[[-1.3827 -0.4569  0.9233]\n",
      " [-0.2623  0.6013  0.829 ]\n",
      " [ 0.9538  0.2865 -0.2736]\n",
      " [ 0.6913 -0.4309 -1.4786]]\n",
      "fake:\n",
      "[[ 11.5019   9.8631  -4.1333]\n",
      " [ 11.7593   8.1766  -3.9499]\n",
      " [ 11.439    7.1324  -2.9204]\n",
      " [ 10.0652   7.1529  -3.0961]]\n",
      "bond real:\n",
      "[[ 0.      2.3845  0.      0.    ]\n",
      " [ 2.3845  0.      2.7931  0.    ]\n",
      " [ 0.      2.7931  0.      2.0355]\n",
      " [ 0.      0.      2.0355  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.933   0.      0.    ]\n",
      " [ 2.933   0.      2.1051  0.    ]\n",
      " [ 0.      2.1051  0.      1.8713]\n",
      " [ 0.      0.      1.8713  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [-0.     0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.0911]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.     -0.0911 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.9096e-09]\n",
      " [ -2.5326e-09]\n",
      " [ -2.0604e-09]\n",
      " [ -2.3356e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0027]\n",
      " [-0.0062]\n",
      " [-0.0184]\n",
      " [-0.0074]]\n",
      "angle loss real:\n",
      "[[ -5.6735e-12]\n",
      " [ -2.8995e-11]\n",
      " [ -1.0941e-10]\n",
      " [ -2.1242e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0006]\n",
      " [-0.0018]\n",
      " [-0.0014]\n",
      " [-0.0018]]\n",
      "lam1\n",
      "-0.00454319\n",
      "lam2\n",
      "-0.00412345\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 11.4555   9.8789  -4.0363]\n",
      " [ 11.6866   8.2209  -3.8852]\n",
      " [ 11.4295   7.1708  -2.8668]\n",
      " [ 10.0331   7.2092  -3.1522]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 12.935   10.85    -4.8701]\n",
      " [  8.2299   8.3166  -3.4614]\n",
      " [ 12.5889   9.2447  -3.7095]\n",
      " [ 11.2468   9.0858  -3.3037]]\n",
      "1.39703607559\n",
      "Training epoch 3100\n",
      "Iter: 3100\n",
      "D loss: 8.078e-05\n",
      "G_loss: 0.1397\n",
      "real:\n",
      "[[-0.5062 -0.7013  1.4916]\n",
      " [-0.9763  0.2167  0.3427]\n",
      " [ 0.1954  0.6733 -0.7584]\n",
      " [ 1.287  -0.1887 -1.076 ]]\n",
      "fake:\n",
      "[[ 10.7167  14.8318  -3.1695]\n",
      " [ 10.5453  13.2175  -3.0853]\n",
      " [ 10.3485  11.9783  -1.881 ]\n",
      " [  8.7928  11.7443  -2.2001]]\n",
      "bond real:\n",
      "[[ 0.      2.3833  0.      0.    ]\n",
      " [ 2.3833  0.      2.7943  0.    ]\n",
      " [ 0.      2.7943  0.      2.0353]\n",
      " [ 0.      0.      2.0353  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.9665  0.      0.    ]\n",
      " [ 2.9665  0.      3.0136  0.    ]\n",
      " [ 0.      3.0136  0.      2.7669]\n",
      " [ 0.      0.      2.7669  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [ 0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.0171]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.0171 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -7.1097e-10]\n",
      " [ -1.0664e-09]\n",
      " [ -8.0367e-10]\n",
      " [ -8.5057e-10]]\n",
      "bond loss fake:\n",
      "[[-0.002 ]\n",
      " [-0.0143]\n",
      " [-0.0224]\n",
      " [-0.0108]]\n",
      "angle loss real:\n",
      "[[ -3.9994e-11]\n",
      " [ -2.0838e-11]\n",
      " [ -5.3963e-11]\n",
      " [ -3.3519e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0007]\n",
      " [-0.0018]\n",
      " [-0.0015]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00455951\n",
      "lam2\n",
      "-0.00428094\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 10.7018  14.8097  -3.1449]\n",
      " [ 10.5772  13.1652  -3.0715]\n",
      " [ 10.3598  11.9716  -1.8491]\n",
      " [  8.822   11.7091  -2.1726]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 10.8712  14.4297  -3.408 ]\n",
      " [  6.9534  11.0684  -2.7941]\n",
      " [ 11.0515  12.7569  -1.8896]\n",
      " [ 11.2143  12.3898  -3.0028]]\n",
      "1.37517905235\n",
      "Training epoch 3200\n",
      "Iter: 3200\n",
      "D loss: 0.05261\n",
      "G_loss: -0.002937\n",
      "real:\n",
      "[[-0.2225 -0.2608  1.6898]\n",
      " [-0.7674 -0.6615  0.3019]\n",
      " [-0.1696  0.2017 -0.9986]\n",
      " [ 1.1595  0.7205 -0.9931]]\n",
      "fake:\n",
      "[[ 12.5936  12.5617  -3.6296]\n",
      " [ 12.8806  11.2689  -3.459 ]\n",
      " [ 12.7663  10.0217  -2.3004]\n",
      " [ 11.1617   9.7862  -2.6913]]\n",
      "bond real:\n",
      "[[ 0.      2.3843  0.      0.    ]\n",
      " [ 2.3843  0.      2.7928  0.    ]\n",
      " [ 0.      2.7928  0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   1.5838e+00   0.0000e+00   0.0000e+00]\n",
      " [  1.5838e+00   6.1035e-05   2.9183e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.9183e+00   0.0000e+00   2.4339e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.4340e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5182]\n",
      " [ 0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5182  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.0093]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.0093 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.6301e-09]\n",
      " [ -1.1482e-09]\n",
      " [ -1.6590e-09]\n",
      " [ -9.3838e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0019]\n",
      " [-0.0105]\n",
      " [-0.0146]\n",
      " [-0.0058]]\n",
      "angle loss real:\n",
      "[[ -1.6598e-10]\n",
      " [ -5.7650e-11]\n",
      " [ -2.2980e-11]\n",
      " [ -2.4909e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0007]\n",
      " [-0.0017]\n",
      " [-0.0017]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00366982\n",
      "lam2\n",
      "-0.00422175\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 12.5278  12.52    -3.6063]\n",
      " [ 12.8469  11.2506  -3.4072]\n",
      " [ 12.7262  10.0349  -2.3247]\n",
      " [ 11.1298   9.8119  -2.7525]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 13.2468  13.9847  -4.1189]\n",
      " [  9.2259   9.9372  -3.6769]\n",
      " [ 12.9393  11.44    -2.8339]\n",
      " [ 13.8101  11.6273  -4.2334]]\n",
      "1.36309099197\n",
      "Training epoch 3300\n",
      "Iter: 3300\n",
      "D loss: 0.1442\n",
      "G_loss: 1.832\n",
      "real:\n",
      "[[-0.3165 -1.0447 -1.3348]\n",
      " [ 0.8156 -0.5218 -0.4243]\n",
      " [ 0.4085  0.7264  0.61  ]\n",
      " [-0.9076  0.84    1.1491]]\n",
      "fake:\n",
      "[[ 11.3477  13.9508  -3.2501]\n",
      " [ 11.8828  12.3941  -3.0186]\n",
      " [ 11.7264  10.7264  -2.6241]\n",
      " [ 10.5805  10.9588  -3.06  ]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3839e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3839e+00   0.0000e+00   2.7938e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7938e+00   0.0000e+00   2.0355e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0355e+00   4.7684e-07]]\n",
      "bond fake:\n",
      "[[ 0.      2.858   0.      0.    ]\n",
      " [ 2.858   0.      2.7154  0.    ]\n",
      " [ 0.      2.7154  0.      1.4381]\n",
      " [ 0.      0.      1.4381  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.1803]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.1803 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.1534e-09]\n",
      " [ -1.0741e-09]\n",
      " [ -4.0907e-10]\n",
      " [ -1.6512e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0022]\n",
      " [-0.0065]\n",
      " [-0.0143]\n",
      " [-0.0037]]\n",
      "angle loss real:\n",
      "[[ -1.1938e-10]\n",
      " [ -5.4772e-11]\n",
      " [ -1.1089e-10]\n",
      " [ -9.8989e-12]]\n",
      "angle loss fake:\n",
      "[[-0.0011]\n",
      " [-0.0024]\n",
      " [-0.0014]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00408479\n",
      "lam2\n",
      "-0.00417864\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 11.2536  13.9648  -3.2491]\n",
      " [ 11.9223  12.2883  -2.9974]\n",
      " [ 11.7564  10.6855  -2.6696]\n",
      " [ 10.5796  10.9366  -3.0374]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 12.192   14.7111  -3.9646]\n",
      " [  8.089   11.5496  -3.1411]\n",
      " [ 11.5844  13.2773  -1.8649]\n",
      " [ 12.3562  12.3259  -4.3754]]\n",
      "1.37067985535\n",
      "Training epoch 3400\n",
      "Iter: 3400\n",
      "D loss: 0.04616\n",
      "G_loss: -1.189\n",
      "real:\n",
      "[[  3.4102e-02   1.2617e+00   1.1747e+00]\n",
      " [  1.7675e-01  -2.6654e-01   1.0076e+00]\n",
      " [ -2.1117e-01  -8.7973e-01  -4.9810e-01]\n",
      " [  3.2777e-04  -1.1547e-01  -1.6842e+00]]\n",
      "fake:\n",
      "[[ 11.3569  14.1696  -3.4521]\n",
      " [ 11.4429  12.7422  -3.1351]\n",
      " [ 11.0261  11.0291  -2.3269]\n",
      " [  9.5765  11.0773  -2.921 ]]\n",
      "bond real:\n",
      "[[ 0.      2.3847  0.      0.    ]\n",
      " [ 2.3847  0.      2.7924  0.    ]\n",
      " [ 0.      2.7924  0.      2.0362]\n",
      " [ 0.      0.      2.0362  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.3383e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3383e+00   0.0000e+00   4.0020e+00   0.0000e+00]\n",
      " [  0.0000e+00   4.0020e+00   3.0518e-05   2.3203e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.3203e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5181]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5181 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.0346]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.     -0.0346 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.0515e-09]\n",
      " [ -9.4450e-10]\n",
      " [ -8.5971e-10]\n",
      " [ -1.2944e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0027]\n",
      " [-0.0073]\n",
      " [-0.0238]\n",
      " [-0.0043]]\n",
      "angle loss real:\n",
      "[[ -1.2786e-12]\n",
      " [ -9.5429e-11]\n",
      " [ -5.6946e-11]\n",
      " [ -2.8161e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0008]\n",
      " [-0.0019]\n",
      " [-0.0012]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00404672\n",
      "lam2\n",
      "-0.00358313\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 11.3269  14.1645  -3.4076]\n",
      " [ 11.4972  12.7556  -3.1635]\n",
      " [ 10.9925  11.0567  -2.2413]\n",
      " [  9.5308  11.0944  -2.9834]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 11.9776  14.9722  -3.9504]\n",
      " [  7.4873  11.7321  -2.7357]\n",
      " [ 11.7973  13.2647  -1.9178]\n",
      " [ 12.3437  12.7692  -3.9544]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.36725401878\n",
      "Training epoch 3500\n",
      "Iter: 3500\n",
      "D loss: 0.02512\n",
      "G_loss: 0.2325\n",
      "real:\n",
      "[[ 0.5821  1.5165  0.5784]\n",
      " [-0.6228  0.8462 -0.1165]\n",
      " [-0.4044 -0.7399 -0.5964]\n",
      " [ 0.4451 -1.6228  0.1345]]\n",
      "fake:\n",
      "[[ 11.7444  15.0835  -2.0909]\n",
      " [ 12.0505  13.8464  -1.7606]\n",
      " [ 11.6705  12.1756  -1.3099]\n",
      " [ 10.4388  12.2096  -1.8508]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3846e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3846e+00   2.3842e-07   2.7947e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7947e+00   0.0000e+00   2.0359e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0359e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      1.4588  0.      0.    ]\n",
      " [ 1.4588  0.      3.3561  0.    ]\n",
      " [ 0.      3.3561  0.      2.1396]\n",
      " [ 0.      0.      2.1396  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.1172]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.     -0.1172 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.9937e-10]\n",
      " [ -7.1961e-10]\n",
      " [ -8.2078e-10]\n",
      " [ -3.3106e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0045]\n",
      " [-0.0091]\n",
      " [-0.0278]\n",
      " [-0.0088]]\n",
      "angle loss real:\n",
      "[[ -3.5505e-11]\n",
      " [ -6.6910e-11]\n",
      " [ -1.0341e-10]\n",
      " [ -1.2487e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0008]\n",
      " [-0.0016]\n",
      " [-0.0013]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.0046525\n",
      "lam2\n",
      "-0.00396565\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 11.7834  15.0575  -2.0543]\n",
      " [ 12.0668  13.9777  -1.8511]\n",
      " [ 11.7174  12.197   -1.2682]\n",
      " [ 10.3883  12.2226  -1.9581]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 12.2823  16.4565  -2.1975]\n",
      " [  7.6348  12.6439  -1.4584]\n",
      " [ 11.6674  14.328   -0.0191]\n",
      " [ 13.0849  14.071   -2.2632]]\n",
      "1.37159204483\n",
      "Training epoch 3600\n",
      "Iter: 3600\n",
      "D loss: 0.008797\n",
      "G_loss: 0.3705\n",
      "real:\n",
      "[[-1.7084 -0.2291  0.0442]\n",
      " [-0.3739 -0.8347  0.5301]\n",
      " [ 1.0148 -0.1582 -0.1082]\n",
      " [ 1.0674  1.222  -0.4661]]\n",
      "fake:\n",
      "[[  8.583   13.5537  -2.9346]\n",
      " [  9.2364  12.0297  -2.7379]\n",
      " [  8.3327  10.8137  -2.2874]\n",
      " [  7.4093  10.4548  -3.154 ]]\n",
      "bond real:\n",
      "[[ 0.      2.3842  0.      0.    ]\n",
      " [ 2.3842  0.      2.7942  0.    ]\n",
      " [ 0.      2.7942  0.      2.0363]\n",
      " [ 0.      0.      2.0363  0.    ]]\n",
      "bond fake:\n",
      "[[ -6.1035e-05   2.4347e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.4347e+00  -3.0518e-05   2.7583e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7583e+00   0.0000e+00   1.6712e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.6712e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5181  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.3292]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.3292 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.8958e-10]\n",
      " [ -3.8738e-10]\n",
      " [ -6.5686e-10]\n",
      " [ -9.2044e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0002]\n",
      " [-0.005 ]\n",
      " [-0.0067]\n",
      " [-0.0034]]\n",
      "angle loss real:\n",
      "[[ -2.7964e-10]\n",
      " [ -1.8718e-11]\n",
      " [ -4.5904e-11]\n",
      " [ -1.6179e-11]]\n",
      "angle loss fake:\n",
      "[[ -6.1834e-05]\n",
      " [ -1.6779e-03]\n",
      " [ -1.2667e-03]\n",
      " [ -1.1854e-03]]\n",
      "lam1\n",
      "-0.00216916\n",
      "lam2\n",
      "-0.00375645\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  8.6714  13.5781  -2.9439]\n",
      " [  9.2207  12.0384  -2.763 ]\n",
      " [  8.3434  10.7629  -2.307 ]\n",
      " [  7.4346  10.4827  -3.1712]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  9.4436  14.4977  -3.532 ]\n",
      " [  5.4534  10.7724  -2.6491]\n",
      " [  9.2296  12.7304  -1.1883]\n",
      " [ 10.2655  12.3308  -3.5204]]\n",
      "1.37554192543\n",
      "Training epoch 3700\n",
      "Iter: 3700\n",
      "D loss: 0.04798\n",
      "G_loss: 0.3789\n",
      "real:\n",
      "[[ 0.1198 -1.2935 -1.1339]\n",
      " [-0.8097 -0.1546 -0.6618]\n",
      " [-0.3439  0.6435  0.7309]\n",
      " [ 1.0338  0.8046  1.0648]]\n",
      "fake:\n",
      "[[  9.732   16.0099  -2.428 ]\n",
      " [  9.9235  14.6183  -2.2236]\n",
      " [  9.5327  13.1342  -1.9649]\n",
      " [  8.1641  13.3954  -2.4813]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3844e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3844e+00   0.0000e+00   2.7934e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7934e+00   2.3842e-07   2.0363e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0363e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.1718e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.1718e+00   6.1035e-05   2.5057e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.5057e+00   0.0000e+00   1.9290e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.9290e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5181  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.0473]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.     -0.0473 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -3.8673e-10]\n",
      " [ -7.3718e-10]\n",
      " [ -2.6490e-10]\n",
      " [ -2.2776e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0053]\n",
      " [-0.0103]\n",
      " [-0.0079]]\n",
      "angle loss real:\n",
      "[[ -1.7023e-10]\n",
      " [ -3.9111e-11]\n",
      " [ -3.9782e-11]\n",
      " [ -6.5544e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0008]\n",
      " [-0.0017]\n",
      " [-0.0013]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00239858\n",
      "lam2\n",
      "-0.003876\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  9.7512  16.1033  -2.5255]\n",
      " [  9.9633  14.5619  -2.2377]\n",
      " [  9.5031  13.1033  -1.9648]\n",
      " [  8.1695  13.4452  -2.5524]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 10.4393  16.5793  -2.7898]\n",
      " [  5.8432  12.8141  -2.0864]\n",
      " [ 10.3162  14.9012  -0.6048]\n",
      " [ 11.4493  14.4712  -3.2368]]\n",
      "1.36368894577\n",
      "Training epoch 3800\n",
      "Iter: 3800\n",
      "D loss: 0.01686\n",
      "G_loss: 0.4449\n",
      "real:\n",
      "[[ 0.7446 -1.0678  1.1307]\n",
      " [-0.3764 -0.0158  0.9877]\n",
      " [-0.4022  0.8389 -0.4484]\n",
      " [ 0.0341  0.2447 -1.67  ]]\n",
      "fake:\n",
      "[[ 11.0616  15.5879  -1.975 ]\n",
      " [ 11.2875  13.9918  -1.8448]\n",
      " [ 10.9844  12.2385  -1.5141]\n",
      " [  9.5136  12.6598  -1.9041]]\n",
      "bond real:\n",
      "[[ 0.      2.3849  0.      0.    ]\n",
      " [ 2.3849  0.      2.7941  0.    ]\n",
      " [ 0.      2.7941  0.      2.0361]\n",
      " [ 0.      0.      2.0361  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.5273e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.5273e+00   6.1035e-05   3.0383e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.0383e+00  -6.1035e-05   2.3888e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.3888e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.0539]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.0539 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.6433e-09]\n",
      " [ -6.6424e-10]\n",
      " [ -2.0135e-09]\n",
      " [ -7.4963e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0015]\n",
      " [-0.0085]\n",
      " [-0.0156]\n",
      " [-0.0095]]\n",
      "angle loss real:\n",
      "[[ -7.9657e-11]\n",
      " [ -5.6013e-11]\n",
      " [ -6.5625e-11]\n",
      " [ -7.7676e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0013]\n",
      " [-0.0017]\n",
      " [-0.0013]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00312262\n",
      "lam2\n",
      "-0.0039181\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 11.0286  15.5042  -1.9692]\n",
      " [ 11.2715  14.0272  -1.8365]\n",
      " [ 10.9451  12.2842  -1.5172]\n",
      " [  9.5002  12.6941  -1.9444]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 11.1929  15.133   -3.5506]\n",
      " [  7.0538  12.7763  -1.6241]\n",
      " [ 11.485   14.7644   0.09  ]\n",
      " [ 12.4945  14.5179  -2.8923]]\n",
      "1.37142205238\n",
      "Training epoch 3900\n",
      "Iter: 3900\n",
      "D loss: 0.03435\n",
      "G_loss: -0.2911\n",
      "real:\n",
      "[[ 1.4119  0.2131  0.9665]\n",
      " [ 0.9396 -0.026  -0.4838]\n",
      " [-0.6847 -0.3682 -0.6799]\n",
      " [-1.6668  0.1811  0.1972]]\n",
      "fake:\n",
      "[[ 10.5404  15.4555  -3.5789]\n",
      " [ 10.6078  13.9407  -3.4497]\n",
      " [  9.9154  12.3935  -2.9888]\n",
      " [  8.4596  12.6019  -3.331 ]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7942  0.    ]\n",
      " [ 0.      2.7942  0.      2.0352]\n",
      " [ 0.      0.      2.0352  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.0533  0.      0.    ]\n",
      " [ 2.0533  0.      3.514   0.    ]\n",
      " [ 0.      3.514   0.      1.9917]\n",
      " [ 0.      0.      1.9917  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.2523]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.2523 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.5649e-10]\n",
      " [ -1.8000e-09]\n",
      " [ -1.1287e-09]\n",
      " [ -1.2926e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0005]\n",
      " [-0.0104]\n",
      " [-0.0177]\n",
      " [-0.0188]]\n",
      "angle loss real:\n",
      "[[ -1.5193e-10]\n",
      " [ -8.1266e-11]\n",
      " [ -1.2420e-10]\n",
      " [ -1.2719e-10]]\n",
      "angle loss fake:\n",
      "[[-0.0007]\n",
      " [-0.0019]\n",
      " [-0.0014]\n",
      " [-0.0017]]\n",
      "lam1\n",
      "-0.00445572\n",
      "lam2\n",
      "-0.00406315\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 10.5484  15.3961  -3.6212]\n",
      " [ 10.6583  14.021   -3.4062]\n",
      " [  9.95    12.3116  -3.1097]\n",
      " [  8.4873  12.5787  -3.3113]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 10.0597  14.6014  -2.8908]\n",
      " [  6.6367  12.0249  -2.5446]\n",
      " [ 11.1055  14.1543  -0.8241]\n",
      " [ 11.2535  13.1896  -3.612 ]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.36800503731\n",
      "Training epoch 4000\n",
      "Iter: 4000\n",
      "D loss: 0.004915\n",
      "G_loss: -0.1871\n",
      "real:\n",
      "[[ 0.9079 -1.3403 -0.5935]\n",
      " [-0.4127 -0.5655 -0.7921]\n",
      " [-0.7657  0.5913  0.3615]\n",
      " [ 0.2705  1.3145  1.0241]]\n",
      "fake:\n",
      "[[ 10.4002  15.2841  -2.6363]\n",
      " [ 10.2131  13.9324  -2.2657]\n",
      " [  9.5091  12.5678  -1.4177]\n",
      " [  8.4109  12.606   -1.9872]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3840e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3840e+00   0.0000e+00   2.7940e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7940e+00   0.0000e+00   2.0357e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0357e+00   4.7684e-07]]\n",
      "bond fake:\n",
      "[[  6.1035e-05   1.9617e+00   0.0000e+00   0.0000e+00]\n",
      " [  1.9617e+00   0.0000e+00   3.1342e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.1342e+00   0.0000e+00   1.3783e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.3783e+00  -3.0518e-05]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5182]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5182  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.1105]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.1105 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.3375e-10]\n",
      " [ -5.3680e-10]\n",
      " [ -1.2537e-09]\n",
      " [ -1.6151e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0022]\n",
      " [-0.0065]\n",
      " [-0.0188]\n",
      " [-0.0116]]\n",
      "angle loss real:\n",
      "[[ -3.4458e-11]\n",
      " [ -7.0524e-11]\n",
      " [ -8.7760e-11]\n",
      " [ -2.1202e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0009]\n",
      " [-0.0021]\n",
      " [-0.0013]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00407589\n",
      "lam2\n",
      "-0.00412133\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 10.4355  15.3192  -2.6125]\n",
      " [ 10.2336  13.9406  -2.3181]\n",
      " [  9.4753  12.5312  -1.4308]\n",
      " [  8.4294  12.6325  -1.9623]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 10.4537  15.0367  -3.312 ]\n",
      " [  6.0507  12.4552  -2.4762]\n",
      " [ 10.0462  14.3894  -0.2018]\n",
      " [ 11.0124  13.69    -2.9227]]\n",
      "1.36289691925\n",
      "Training epoch 4100\n",
      "Iter: 4100\n",
      "D loss: 0.04258\n",
      "G_loss: 0.3915\n",
      "real:\n",
      "[[ 0.5833 -1.4173 -0.79  ]\n",
      " [ 0.2009  0.0582 -1.0362]\n",
      " [-0.5438  0.8457  0.2361]\n",
      " [-0.2405  0.5134  1.5901]]\n",
      "fake:\n",
      "[[ 11.7564  12.9236  -4.7205]\n",
      " [ 11.5209  11.58    -4.3136]\n",
      " [ 10.4139  10.4593  -3.1461]\n",
      " [  9.3535  10.3162  -3.7402]]\n",
      "bond real:\n",
      "[[ 0.      2.3835  0.      0.    ]\n",
      " [ 2.3835  0.      2.7941  0.    ]\n",
      " [ 0.      2.7941  0.      2.0353]\n",
      " [ 0.      0.      2.0353  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   1.9234e+00   0.0000e+00   0.0000e+00]\n",
      " [  1.9234e+00   0.0000e+00   3.7250e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.7250e+00   3.0518e-05   1.4145e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.4145e+00   3.0518e-05]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.4114]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.4114 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.4959e-09]\n",
      " [ -2.6689e-09]\n",
      " [ -9.3139e-10]\n",
      " [ -1.5633e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0055]\n",
      " [-0.0141]\n",
      " [-0.0183]\n",
      " [-0.0099]]\n",
      "angle loss real:\n",
      "[[ -2.7547e-11]\n",
      " [ -4.9768e-11]\n",
      " [ -3.7751e-11]\n",
      " [ -5.9856e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0005]\n",
      " [-0.002 ]\n",
      " [-0.0014]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00486478\n",
      "lam2\n",
      "-0.00424771\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 11.7705  12.8966  -4.7494]\n",
      " [ 11.4747  11.6298  -4.2713]\n",
      " [ 10.3784  10.4772  -3.1697]\n",
      " [  9.3124  10.374   -3.7376]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 12.4268  14.9508  -5.5992]\n",
      " [  7.3909  12.2337  -4.4288]\n",
      " [ 12.5536  14.0975  -2.2929]\n",
      " [ 12.6647  12.7254  -5.538 ]]\n",
      "1.36396598816\n",
      "Training epoch 4200\n",
      "Iter: 4200\n",
      "D loss: 0.08403\n",
      "G_loss: 0.8802\n",
      "real:\n",
      "[[ 1.3215  0.4872  0.9946]\n",
      " [ 0.9004 -0.5496 -0.0691]\n",
      " [-0.7203 -0.5656 -0.4774]\n",
      " [-1.5016  0.6279 -0.4481]]\n",
      "fake:\n",
      "[[  8.8417  13.4598  -4.5926]\n",
      " [  9.0374  11.9326  -4.5318]\n",
      " [  8.3844  10.9454  -3.2375]\n",
      " [  6.9106  10.6411  -3.9785]]\n",
      "bond real:\n",
      "[[ 0.      2.3829  0.      0.    ]\n",
      " [ 2.3829  0.      2.7936  0.    ]\n",
      " [ 0.      2.7936  0.      2.0359]\n",
      " [ 0.      0.      2.0359  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.4271e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.4271e+00   0.0000e+00   3.0945e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.0945e+00   3.0518e-05   2.7929e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.7929e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5178]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5178  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.1112]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.1112 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.3076e-10]\n",
      " [ -1.1697e-09]\n",
      " [ -8.0384e-10]\n",
      " [ -1.0440e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0028]\n",
      " [-0.0076]\n",
      " [-0.0079]\n",
      " [-0.0047]]\n",
      "angle loss real:\n",
      "[[ -9.3014e-12]\n",
      " [ -4.3740e-11]\n",
      " [ -4.2969e-11]\n",
      " [ -2.2257e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0004]\n",
      " [-0.0022]\n",
      " [-0.0012]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00269654\n",
      "lam2\n",
      "-0.00382566\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  8.8009  13.5206  -4.5023]\n",
      " [  9.0163  11.9316  -4.5078]\n",
      " [  8.3885  10.8908  -3.1978]\n",
      " [  6.8827  10.6001  -3.9645]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.6699  13.2308  -4.9243]\n",
      " [  5.2972  11.2552  -4.8276]\n",
      " [  9.3422  13.2004  -2.5672]\n",
      " [  9.8561  11.7948  -5.3075]]\n",
      "1.37105417252\n",
      "Training epoch 4300\n",
      "Iter: 4300\n",
      "D loss: 0.04576\n",
      "G_loss: 0.7255\n",
      "real:\n",
      "[[-1.4398 -0.9332 -0.171 ]\n",
      " [-0.2303 -0.6983  0.7595]\n",
      " [ 0.9815  0.2814  0.1551]\n",
      " [ 0.6886  1.3501 -0.7436]]\n",
      "fake:\n",
      "[[ 13.2054  13.5353  -3.116 ]\n",
      " [ 13.1125  12.1867  -3.0272]\n",
      " [ 12.648   10.4379  -2.7218]\n",
      " [ 11.2539  10.7753  -3.1401]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.0354]\n",
      " [ 0.      0.      2.0354  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      1.8244  0.      0.    ]\n",
      " [ 1.8244  0.      3.5248  0.    ]\n",
      " [ 0.      3.5248  0.      2.2801]\n",
      " [ 0.      0.      2.2801  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.0154]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.0154 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.1033e-09]\n",
      " [ -1.9863e-09]\n",
      " [ -6.1450e-10]\n",
      " [ -2.7605e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0031]\n",
      " [-0.0073]\n",
      " [-0.0144]\n",
      " [-0.0031]]\n",
      "angle loss real:\n",
      "[[ -6.0914e-11]\n",
      " [ -3.4384e-11]\n",
      " [ -4.1122e-11]\n",
      " [ -1.4871e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0011]\n",
      " [-0.0015]\n",
      " [-0.0013]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00396031\n",
      "lam2\n",
      "-0.0038988\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 13.1519  13.5537  -3.0972]\n",
      " [ 13.1154  12.2345  -3.016 ]\n",
      " [ 12.6747  10.3685  -2.7351]\n",
      " [ 11.3273  10.7812  -3.2707]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 13.3335  12.9078  -4.2072]\n",
      " [  8.888   11.4539  -2.9221]\n",
      " [ 12.753   12.696   -0.9798]\n",
      " [ 13.7485  11.6755  -4.2599]]\n",
      "1.37473702431\n",
      "Training epoch 4400\n",
      "Iter: 4400\n",
      "D loss: 0.0276\n",
      "G_loss: -0.3384\n",
      "real:\n",
      "[[ 1.0722  0.3958  1.291 ]\n",
      " [-0.4121  0.4403  0.8683]\n",
      " [-0.7334  0.0517 -0.7253]\n",
      " [ 0.0733 -0.8877 -1.434 ]]\n",
      "fake:\n",
      "[[  9.9705  12.2098  -5.9883]\n",
      " [ 10.048   10.669   -5.3396]\n",
      " [  9.5052   9.4262  -4.3539]\n",
      " [  8.4353   9.2999  -5.4166]]\n",
      "bond real:\n",
      "[[ 0.      2.3848  0.      0.    ]\n",
      " [ 2.3848  0.      2.7934  0.    ]\n",
      " [ 0.      2.7934  0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.5484e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.5484e+00   3.0518e-05   2.8289e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.8289e+00  -6.1035e-05   2.4189e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.4189e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.0373]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.0373 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.3320e-09]\n",
      " [ -9.1054e-10]\n",
      " [ -1.2601e-09]\n",
      " [ -3.7038e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0009]\n",
      " [-0.0055]\n",
      " [-0.0095]\n",
      " [-0.0029]]\n",
      "angle loss real:\n",
      "[[ -2.9022e-12]\n",
      " [ -3.5546e-11]\n",
      " [ -1.0238e-10]\n",
      " [ -5.4792e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0014]\n",
      " [-0.0017]\n",
      " [-0.0013]\n",
      " [-0.0017]]\n",
      "lam1\n",
      "-0.00280777\n",
      "lam2\n",
      "-0.0043499\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  9.9559  12.1179  -5.9598]\n",
      " [  9.9666  10.7188  -5.3281]\n",
      " [  9.5999   9.4483  -4.4061]\n",
      " [  8.365    9.2921  -5.4193]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 10.1295  11.5725  -6.876 ]\n",
      " [  6.2809   9.7606  -5.3215]\n",
      " [ 10.1038  11.2907  -4.2805]\n",
      " [ 10.5459  10.5417  -6.6947]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.36492705345\n",
      "Training epoch 4500\n",
      "Iter: 4500\n",
      "D loss: 0.03576\n",
      "G_loss: 0.4093\n",
      "real:\n",
      "[[ 0.5519 -1.6187  0.2198]\n",
      " [-0.5358 -0.6191  0.6687]\n",
      " [-0.3268  0.964   0.1749]\n",
      " [ 0.3107  1.2738 -1.0634]]\n",
      "fake:\n",
      "[[  9.1062  17.1936  -6.7963]\n",
      " [  9.3652  15.7982  -6.7541]\n",
      " [  9.2447  13.991   -6.1965]\n",
      " [  7.9895  14.0149  -6.8752]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3834e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3834e+00   0.0000e+00   2.7937e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7937e+00   0.0000e+00   2.0358e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0358e+00   4.7684e-07]]\n",
      "bond fake:\n",
      "[[ 0.      2.2014  0.      0.    ]\n",
      " [ 2.2014  0.      3.2812  0.    ]\n",
      " [ 0.      3.2812  0.      2.0039]\n",
      " [ 0.      0.      2.0039  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.0744]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.0744 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.0736e-09]\n",
      " [ -3.3036e-10]\n",
      " [ -4.8273e-10]\n",
      " [ -1.2711e-09]]\n",
      "bond loss fake:\n",
      "[[-0.002 ]\n",
      " [-0.0059]\n",
      " [-0.0098]\n",
      " [-0.0027]]\n",
      "angle loss real:\n",
      "[[ -4.5991e-11]\n",
      " [ -9.1904e-11]\n",
      " [ -7.1372e-11]\n",
      " [ -7.6780e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0012]\n",
      " [-0.0017]\n",
      " [-0.0011]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00282928\n",
      "lam2\n",
      "-0.00388876\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  9.1202  17.2348  -6.7622]\n",
      " [  9.3274  15.7847  -6.7751]\n",
      " [  9.2275  14.0697  -6.1879]\n",
      " [  8.0064  13.9993  -6.9144]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.6449  17.2499  -7.5322]\n",
      " [  5.2205  15.5005  -6.4081]\n",
      " [  9.0742  17.9089  -4.7883]\n",
      " [  8.7966  16.6076  -7.3409]]\n",
      "1.37641620636\n",
      "Training epoch 4600\n",
      "Iter: 4600\n",
      "D loss: 0.05952\n",
      "G_loss: 0.3192\n",
      "real:\n",
      "[[ 0.3028 -1.3379 -1.0447]\n",
      " [-0.8289 -0.5649 -0.3337]\n",
      " [-0.3458  0.5895  0.7743]\n",
      " [ 0.8719  1.3133  0.6041]]\n",
      "fake:\n",
      "[[  9.4492  13.8674  -6.2096]\n",
      " [  9.2151  12.3292  -6.0087]\n",
      " [  8.6491  10.6944  -5.0962]\n",
      " [  7.5881  10.3189  -6.2791]]\n",
      "bond real:\n",
      "[[ 0.      2.3846  0.      0.    ]\n",
      " [ 2.3846  0.      2.7939  0.    ]\n",
      " [ 0.      2.7939  0.      2.0361]\n",
      " [ 0.      0.      2.0361  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.2409e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.2409e+00   0.0000e+00   3.8185e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.8185e+00  -3.0518e-05   2.5445e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.5445e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.0382]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.0382 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -4.7759e-10]\n",
      " [ -1.0807e-09]\n",
      " [ -7.7786e-10]\n",
      " [ -5.6435e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0037]\n",
      " [-0.0176]\n",
      " [-0.0211]\n",
      " [-0.009 ]]\n",
      "angle loss real:\n",
      "[[ -7.5608e-11]\n",
      " [ -1.6214e-10]\n",
      " [ -6.4500e-11]\n",
      " [ -4.6158e-11]]\n",
      "angle loss fake:\n",
      "[[-0.001 ]\n",
      " [-0.0014]\n",
      " [-0.0013]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00381447\n",
      "lam2\n",
      "-0.00382802\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  9.4796  13.875   -6.2375]\n",
      " [  9.29    12.3421  -5.8969]\n",
      " [  8.6499  10.7101  -5.1443]\n",
      " [  7.6078  10.3714  -6.285 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  9.0767  13.7263  -7.1519]\n",
      " [  4.7288  12.0564  -5.234 ]\n",
      " [  8.8451  14.1608  -3.4333]\n",
      " [  8.7078  13.0648  -6.3723]]\n",
      "1.36462521553\n",
      "Training epoch 4700\n",
      "Iter: 4700\n",
      "D loss: 0.03693\n",
      "G_loss: -0.491\n",
      "real:\n",
      "[[ 0.2188  0.2134  1.697 ]\n",
      " [ 0.4505  0.8968  0.332 ]\n",
      " [ 0.1642 -0.0452 -1.0186]\n",
      " [-0.8335 -1.0651 -1.0103]]\n",
      "fake:\n",
      "[[  9.1763  14.4887  -4.5197]\n",
      " [  9.4591  12.9697  -4.5538]\n",
      " [  8.8792  11.2283  -4.2537]\n",
      " [  7.7214  10.9455  -5.3863]]\n",
      "bond real:\n",
      "[[ 0.      2.3836  0.      0.    ]\n",
      " [ 2.3836  0.      2.7936  0.    ]\n",
      " [ 0.      2.7936  0.      2.0354]\n",
      " [ 0.      0.      2.0354  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.2215e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.2215e+00  -6.1035e-05   3.6415e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.6415e+00   0.0000e+00   2.7974e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.7974e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.2982]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.2982 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -3.5740e-09]\n",
      " [ -1.1390e-09]\n",
      " [ -1.8988e-09]\n",
      " [ -1.2176e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0029]\n",
      " [-0.0067]\n",
      " [-0.0201]\n",
      " [-0.0067]]\n",
      "angle loss real:\n",
      "[[ -5.6342e-11]\n",
      " [ -6.1524e-11]\n",
      " [ -1.4861e-10]\n",
      " [ -2.2279e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0006]\n",
      " [-0.0021]\n",
      " [-0.0012]\n",
      " [-0.0019]]\n",
      "lam1\n",
      "-0.00401609\n",
      "lam2\n",
      "-0.00416854\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  9.2361  14.4902  -4.4962]\n",
      " [  9.443   12.9985  -4.5569]\n",
      " [  8.9015  11.228   -4.2661]\n",
      " [  7.7661  10.9338  -5.4291]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  9.4962  13.8267  -4.7517]\n",
      " [  5.5577  12.3591  -2.7167]\n",
      " [  8.9212  13.8198  -0.5579]\n",
      " [  8.2749  13.5642  -3.173 ]]\n",
      "1.35667705536\n",
      "Training epoch 4800\n",
      "Iter: 4800\n",
      "D loss: 0.05079\n",
      "G_loss: -0.3608\n",
      "real:\n",
      "[[-0.4463 -0.5475 -1.5729]\n",
      " [-0.2385  0.7282 -0.7283]\n",
      " [ 0.0112  0.4929  0.9075]\n",
      " [ 0.6736 -0.6735  1.3938]]\n",
      "fake:\n",
      "[[  7.6617  13.2019  -5.8294]\n",
      " [  7.8148  11.5984  -5.3042]\n",
      " [  7.6229  10.0674  -5.4987]\n",
      " [  6.2625   9.8064  -6.0605]]\n",
      "bond real:\n",
      "[[ 0.      2.3842  0.      0.    ]\n",
      " [ 2.3842  0.      2.7947  0.    ]\n",
      " [ 0.      2.7947  0.      2.036 ]\n",
      " [ 0.      0.      2.036   0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.1239  0.      0.    ]\n",
      " [ 3.1239  0.      2.0918  0.    ]\n",
      " [ 0.      2.0918  0.      2.1161]\n",
      " [ 0.      0.      2.1161  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5182]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5182 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.3089]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.3089 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.0650e-09]\n",
      " [ -9.7647e-10]\n",
      " [ -1.1196e-09]\n",
      " [ -7.1899e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0022]\n",
      " [-0.0088]\n",
      " [-0.012 ]\n",
      " [-0.0047]]\n",
      "angle loss real:\n",
      "[[ -2.8710e-10]\n",
      " [ -3.2527e-11]\n",
      " [ -4.6621e-11]\n",
      " [ -2.7297e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0005]\n",
      " [-0.002 ]\n",
      " [-0.0013]\n",
      " [-0.0017]]\n",
      "lam1\n",
      "-0.00281922\n",
      "lam2\n",
      "-0.00375401\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  7.6607  13.1118  -5.7749]\n",
      " [  7.8037  11.5469  -5.2881]\n",
      " [  7.6212  10.0574  -5.4013]\n",
      " [  6.2832   9.7463  -6.0738]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.6218  12.6707  -6.1889]\n",
      " [  4.522   11.3334  -4.6692]\n",
      " [  7.8086  12.4153  -2.6735]\n",
      " [  7.299   12.3663  -4.278 ]]\n",
      "1.35912704468\n",
      "Training epoch 4900\n",
      "Iter: 4900\n",
      "D loss: 0.007277\n",
      "G_loss: -0.4225\n",
      "real:\n",
      "[[-0.205   0.9601 -1.4175]\n",
      " [ 0.5287 -0.2834 -0.8705]\n",
      " [ 0.4184 -0.5347  0.7783]\n",
      " [-0.742  -0.142   1.5097]]\n",
      "fake:\n",
      "[[  9.5912  14.0387  -5.0808]\n",
      " [  9.4486  12.0711  -5.0887]\n",
      " [  9.4254  10.5752  -5.2818]\n",
      " [  8.0408  10.1684  -5.3946]]\n",
      "bond real:\n",
      "[[ 0.      2.3845  0.      0.    ]\n",
      " [ 2.3845  0.      2.7934  0.    ]\n",
      " [ 0.      2.7934  0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.2079  0.      0.    ]\n",
      " [ 3.2079  0.      2.5761  0.    ]\n",
      " [ 0.      2.5761  0.      1.6263]\n",
      " [ 0.      0.      1.6263  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5181 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.3432]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.3432 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -3.9597e-09]\n",
      " [ -1.0002e-09]\n",
      " [ -2.0455e-09]\n",
      " [ -2.4349e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0026]\n",
      " [-0.0065]\n",
      " [-0.0214]\n",
      " [-0.0066]]\n",
      "angle loss real:\n",
      "[[ -2.7562e-11]\n",
      " [ -1.1428e-10]\n",
      " [ -6.5345e-11]\n",
      " [ -6.5675e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0006]\n",
      " [-0.0018]\n",
      " [-0.0013]\n",
      " [-0.0017]]\n",
      "lam1\n",
      "-0.00367262\n",
      "lam2\n",
      "-0.00433847\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  9.6343  13.9273  -5.154 ]\n",
      " [  9.4724  12.1252  -5.0842]\n",
      " [  9.3904  10.4931  -5.2975]\n",
      " [  8.0286  10.1955  -5.3351]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  9.8528  14.2967  -6.3842]\n",
      " [  7.0731  12.1834  -5.5765]\n",
      " [  8.5966  14.2328  -1.9547]\n",
      " [  8.4967  13.926   -4.9102]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.36376881599\n",
      "Training epoch 5000\n",
      "Iter: 5000\n",
      "D loss: 0.02439\n",
      "G_loss: 0.1289\n",
      "real:\n",
      "[[-0.0082 -1.1544 -1.2808]\n",
      " [-0.8952 -0.5325 -0.1806]\n",
      " [-0.1156  0.4546  0.9201]\n",
      " [ 1.019   1.2323  0.5413]]\n",
      "fake:\n",
      "[[ 10.2537  13.371   -5.8706]\n",
      " [ 10.0604  11.8209  -5.8483]\n",
      " [  9.3803  10.4314  -5.507 ]\n",
      " [  8.7242   9.8089  -6.3036]]\n",
      "bond real:\n",
      "[[ -4.7684e-07   2.3842e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3842e+00   0.0000e+00   2.7930e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7930e+00   0.0000e+00   2.0356e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0356e+00  -4.7684e-07]]\n",
      "bond fake:\n",
      "[[  6.1035e-05   2.4715e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.4715e+00   0.0000e+00   1.9289e+00   0.0000e+00]\n",
      " [  0.0000e+00   1.9289e+00   0.0000e+00   1.7737e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.7737e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.6376]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.6376 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -3.2512e-09]\n",
      " [ -1.6057e-09]\n",
      " [ -1.1639e-09]\n",
      " [ -1.6327e-09]]\n",
      "bond loss fake:\n",
      "[[-0.004 ]\n",
      " [-0.0081]\n",
      " [-0.0138]\n",
      " [-0.0075]]\n",
      "angle loss real:\n",
      "[[ -3.0784e-11]\n",
      " [ -1.5588e-10]\n",
      " [ -4.8995e-11]\n",
      " [ -6.8335e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0006]\n",
      " [-0.002 ]\n",
      " [-0.0013]\n",
      " [-0.0017]]\n",
      "lam1\n",
      "-0.00478861\n",
      "lam2\n",
      "-0.00412705\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 10.2653  13.4189  -5.9169]\n",
      " [ 10.0684  11.8502  -5.7533]\n",
      " [  9.413   10.481   -5.5219]\n",
      " [  8.6822   9.7738  -6.2847]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 10.5064  14.6578  -6.5966]\n",
      " [  7.0659  12.7216  -5.3284]\n",
      " [  9.4492  14.3686  -2.6114]\n",
      " [  8.9075  14.3818  -4.9646]]\n",
      "1.36430501938\n",
      "Training epoch 5100\n",
      "Iter: 5100\n",
      "D loss: 0.03083\n",
      "G_loss: 0.6685\n",
      "real:\n",
      "[[-1.2159 -0.6818  1.0148]\n",
      " [ 0.2509 -0.8571  0.5657]\n",
      " [ 0.7533  0.1161 -0.6969]\n",
      " [ 0.2117  1.4228 -0.8836]]\n",
      "fake:\n",
      "[[  7.9066  12.941   -7.3482]\n",
      " [  7.7602  11.2802  -7.3713]\n",
      " [  7.0096   9.7802  -6.4396]\n",
      " [  6.6096   9.0741  -7.3231]]\n",
      "bond real:\n",
      "[[  4.7684e-07   2.3839e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3839e+00   0.0000e+00   2.7944e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7944e+00   0.0000e+00   2.0363e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0363e+00  -4.7684e-07]]\n",
      "bond fake:\n",
      "[[ 0.      2.6573  0.      0.    ]\n",
      " [ 2.6573  0.      3.4507  0.    ]\n",
      " [ 0.      3.4507  0.      1.6785]\n",
      " [ 0.      0.      1.6785  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.1458]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.1458 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -8.9669e-11]\n",
      " [ -4.4030e-10]\n",
      " [ -5.4469e-10]\n",
      " [ -1.9085e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0021]\n",
      " [-0.0101]\n",
      " [-0.0191]\n",
      " [-0.0055]]\n",
      "angle loss real:\n",
      "[[ -6.7394e-11]\n",
      " [ -6.1630e-11]\n",
      " [ -4.7083e-11]\n",
      " [ -1.9563e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0005]\n",
      " [-0.0018]\n",
      " [-0.0011]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00351505\n",
      "lam2\n",
      "-0.00391816\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  7.8788  12.9336  -7.3983]\n",
      " [  7.7025  11.262   -7.3454]\n",
      " [  7.016    9.8208  -6.419 ]\n",
      " [  6.567    9.061   -7.3927]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.7724  12.2855  -7.2181]\n",
      " [  4.7043  10.9394  -5.6134]\n",
      " [  7.6875  12.3911  -3.5191]\n",
      " [  6.8245  12.4968  -5.3158]]\n",
      "1.37184500694\n",
      "Training epoch 5200\n",
      "Iter: 5200\n",
      "D loss: 0.1112\n",
      "G_loss: 0.5634\n",
      "real:\n",
      "[[  1.3564e-01   3.7648e-01  -1.6772e+00]\n",
      " [  9.6993e-01   7.1343e-02  -4.1435e-01]\n",
      " [  1.2373e-01   1.5402e-03   1.0253e+00]\n",
      " [ -1.2293e+00  -4.4937e-01   1.0662e+00]]\n",
      "fake:\n",
      "[[  7.2646  12.3066  -5.8132]\n",
      " [  7.3511  10.9004  -5.6139]\n",
      " [  7.0476   9.259   -5.0181]\n",
      " [  6.1384   8.5526  -5.465 ]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7939  0.    ]\n",
      " [ 0.      2.7939  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[  6.1035e-05   2.2574e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.2574e+00   0.0000e+00   3.0850e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.0850e+00   3.0518e-05   1.2914e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.2914e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5221]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5221 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.9669e-10]\n",
      " [ -1.7815e-09]\n",
      " [ -1.0278e-09]\n",
      " [ -2.8691e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0011]\n",
      " [-0.0127]\n",
      " [-0.0235]\n",
      " [-0.0127]]\n",
      "angle loss real:\n",
      "[[ -6.7015e-11]\n",
      " [ -4.3561e-11]\n",
      " [ -1.0668e-10]\n",
      " [ -1.6990e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0006]\n",
      " [-0.0018]\n",
      " [-0.0013]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00509993\n",
      "lam2\n",
      "-0.004045\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  7.2609  12.2757  -5.813 ]\n",
      " [  7.338   10.8085  -5.5685]\n",
      " [  7.0823   9.2833  -5.0226]\n",
      " [  6.1332   8.5605  -5.4777]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  7.727   13.2791  -7.016 ]\n",
      " [  4.3065  11.6337  -5.6471]\n",
      " [  6.6714  12.7323  -3.3654]\n",
      " [  5.7581  13.423   -4.5314]]\n",
      "1.36429810524\n",
      "Training epoch 5300\n",
      "Iter: 5300\n",
      "D loss: 0.01699\n",
      "G_loss: -0.1803\n",
      "real:\n",
      "[[ 0.0996 -1.6323  0.5465]\n",
      " [-0.9007 -0.4945  0.2486]\n",
      " [-0.2334  1.0032 -0.076 ]\n",
      " [ 1.0345  1.1237 -0.719 ]]\n",
      "fake:\n",
      "[[  8.3833  17.5498  -5.9242]\n",
      " [  8.8493  15.7819  -6.0887]\n",
      " [  8.6585  14.0631  -5.2624]\n",
      " [  7.6151  13.2119  -5.874 ]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3843e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3843e+00   0.0000e+00   2.7937e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7937e+00   2.3842e-07   2.0355e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0355e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      3.184   0.      0.    ]\n",
      " [ 3.184   0.      4.0473  0.    ]\n",
      " [ 0.      4.0473  0.      2.269 ]\n",
      " [ 0.      0.      2.269   0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5181  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.3987]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.3987 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.2418e-09]\n",
      " [ -1.7669e-09]\n",
      " [ -3.1868e-09]\n",
      " [ -1.6993e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0058]\n",
      " [-0.0221]\n",
      " [-0.0268]\n",
      " [-0.006 ]]\n",
      "angle loss real:\n",
      "[[ -2.5180e-10]\n",
      " [ -6.7303e-11]\n",
      " [ -5.8880e-11]\n",
      " [ -3.9273e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0002]\n",
      " [-0.0017]\n",
      " [-0.0011]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00441029\n",
      "lam2\n",
      "-0.00394555\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  8.3804  17.5616  -5.9702]\n",
      " [  8.9612  15.775   -6.0661]\n",
      " [  8.548   13.9966  -5.2598]\n",
      " [  7.5631  13.2443  -5.8541]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.407   16.8185  -6.4904]\n",
      " [  4.5257  15.3583  -5.6904]\n",
      " [  8.0423  15.9932  -3.786 ]\n",
      " [  5.9169  17.1154  -3.7968]]\n",
      "1.37621712685\n",
      "Training epoch 5400\n",
      "Iter: 5400\n",
      "D loss: 0.0147\n",
      "G_loss: 0.5436\n",
      "real:\n",
      "[[-0.3305  1.4713  0.8361]\n",
      " [-0.978   0.1484  0.3729]\n",
      " [-0.0577 -0.8008 -0.6497]\n",
      " [ 1.3661 -0.819  -0.5593]]\n",
      "fake:\n",
      "[[  8.0091  14.6148  -6.4755]\n",
      " [  7.9646  12.9381  -5.9356]\n",
      " [  7.6605  11.2381  -5.7954]\n",
      " [  6.8917  10.8577  -6.2569]]\n",
      "bond real:\n",
      "[[ 0.      2.3835  0.      0.    ]\n",
      " [ 2.3835  0.      2.7932  0.    ]\n",
      " [ 0.      2.7932  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.8775e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.8775e+00   6.1035e-05   2.8677e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.8677e+00   0.0000e+00   1.0269e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.0269e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5181]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5181  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.6094]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.6094 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -8.6469e-10]\n",
      " [ -6.3087e-10]\n",
      " [ -6.0883e-10]\n",
      " [ -1.6048e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0029]\n",
      " [-0.0057]\n",
      " [-0.0161]\n",
      " [-0.0048]]\n",
      "angle loss real:\n",
      "[[ -6.0798e-11]\n",
      " [ -2.7705e-11]\n",
      " [ -1.2269e-11]\n",
      " [ -4.0240e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0005]\n",
      " [-0.002 ]\n",
      " [-0.0012]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00316337\n",
      "lam2\n",
      "-0.00384423\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  7.9793  14.5633  -6.4471]\n",
      " [  7.9566  12.9565  -5.9276]\n",
      " [  7.6749  11.3159  -5.7679]\n",
      " [  6.9247  10.7847  -6.2914]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.5352  13.8726  -7.083 ]\n",
      " [  4.3764  13.1183  -5.3157]\n",
      " [  7.5768  13.6694  -3.0407]\n",
      " [  6.6803  14.4453  -5.2937]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.37182402611\n",
      "Training epoch 5500\n",
      "Iter: 5500\n",
      "D loss: 0.04121\n",
      "G_loss: 0.4152\n",
      "real:\n",
      "[[-0.0485 -0.7823  1.5358]\n",
      " [ 0.2036  0.5822  0.8586]\n",
      " [ 0.2978  0.5672 -0.8101]\n",
      " [-0.4529 -0.3671 -1.5843]]\n",
      "fake:\n",
      "[[  9.6323  11.9191  -6.8725]\n",
      " [  9.6379  10.4706  -6.3658]\n",
      " [  8.9815   9.8506  -5.2809]\n",
      " [  8.3395   8.8456  -5.7014]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3836e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3836e+00   2.3842e-07   2.7940e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7940e+00   2.3842e-07   2.0359e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0359e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.4144e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.4144e+00   0.0000e+00   1.8813e+00   0.0000e+00]\n",
      " [  0.0000e+00   1.8813e+00   0.0000e+00   1.9551e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.9551e+00   3.0518e-05]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.2591]\n",
      " [ 0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.2591 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.8472e-09]\n",
      " [ -1.4235e-09]\n",
      " [ -9.8604e-10]\n",
      " [ -1.2882e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0027]\n",
      " [-0.0164]\n",
      " [-0.0134]\n",
      " [-0.0041]]\n",
      "angle loss real:\n",
      "[[ -2.1088e-11]\n",
      " [ -1.2241e-10]\n",
      " [ -1.3176e-10]\n",
      " [ -3.4429e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0002]\n",
      " [-0.002 ]\n",
      " [-0.0012]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00465445\n",
      "lam2\n",
      "-0.00389574\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  9.5737  11.9306  -6.8738]\n",
      " [  9.5849  10.4187  -6.3678]\n",
      " [  9.0258   9.8218  -5.2903]\n",
      " [  8.3479   8.7997  -5.7622]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.8437  12.4316  -7.3557]\n",
      " [  5.3381  12.0415  -6.5186]\n",
      " [  9.1813  12.3085  -4.5422]\n",
      " [  8.1902  12.822   -6.3295]]\n",
      "1.36762619019\n",
      "Training epoch 5600\n",
      "Iter: 5600\n",
      "D loss: 0.007558\n",
      "G_loss: 0.4616\n",
      "real:\n",
      "[[-0.2268 -0.7231 -1.5488]\n",
      " [ 0.8385 -0.073  -0.6397]\n",
      " [ 0.2702  0.649   0.7565]\n",
      " [-0.8819  0.147   1.4319]]\n",
      "fake:\n",
      "[[  7.726   14.1147  -7.618 ]\n",
      " [  7.7046  12.6848  -7.4234]\n",
      " [  7.2919  11.7489  -6.0833]\n",
      " [  7.0382  10.6674  -6.3476]]\n",
      "bond real:\n",
      "[[ 0.      2.3844  0.      0.    ]\n",
      " [ 2.3844  0.      2.7945  0.    ]\n",
      " [ 0.      2.7945  0.      2.0359]\n",
      " [ 0.      0.      2.0359  0.    ]]\n",
      "bond fake:\n",
      "[[ -6.1035e-05   1.9928e+00   0.0000e+00   0.0000e+00]\n",
      " [  1.9928e+00   0.0000e+00   2.7955e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7955e+00   0.0000e+00   1.3309e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.3309e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.3979]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.3979 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.9730e-10]\n",
      " [ -1.0537e-09]\n",
      " [ -1.0803e-09]\n",
      " [ -2.1312e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0012]\n",
      " [-0.0078]\n",
      " [-0.0105]\n",
      " [-0.001 ]]\n",
      "angle loss real:\n",
      "[[ -4.5296e-11]\n",
      " [ -4.4277e-11]\n",
      " [ -4.3340e-11]\n",
      " [ -6.6349e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0002]\n",
      " [-0.002 ]\n",
      " [-0.0016]\n",
      " [-0.0019]]\n",
      "lam1\n",
      "-0.00303823\n",
      "lam2\n",
      "-0.0046263\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  7.7206  14.0955  -7.6761]\n",
      " [  7.7243  12.6274  -7.4356]\n",
      " [  7.2794  11.7628  -6.0856]\n",
      " [  7.0801  10.6296  -6.3117]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  7.1619  13.2205  -6.8111]\n",
      " [  4.1672  12.4555  -6.1488]\n",
      " [  7.2763  12.4138  -5.1638]\n",
      " [  6.5253  13.5466  -5.4744]]\n",
      "1.36811804771\n",
      "Training epoch 5700\n",
      "Iter: 5700\n",
      "D loss: 0.03186\n",
      "G_loss: -0.2225\n",
      "real:\n",
      "[[ 1.0646 -0.7991  1.0959]\n",
      " [ 1.0254 -0.0483 -0.2526]\n",
      " [-0.4944  0.2963 -0.857 ]\n",
      " [-1.5956  0.551   0.0137]]\n",
      "fake:\n",
      "[[  9.0409  14.9749  -6.6647]\n",
      " [  8.9102  13.3427  -6.0535]\n",
      " [  8.285   12.4458  -5.0645]\n",
      " [  7.8135  11.6237  -5.3409]]\n",
      "bond real:\n",
      "[[ 0.      2.384   0.      0.    ]\n",
      " [ 2.384   0.      2.7934  0.    ]\n",
      " [ 0.      2.7934  0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.6996  0.      0.    ]\n",
      " [ 2.6996  0.      2.0295  0.    ]\n",
      " [ 0.      2.0295  0.      1.1779]\n",
      " [ 0.      0.      1.1779  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.6855]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.6855 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.7530e-09]\n",
      " [ -9.8578e-10]\n",
      " [ -2.0577e-09]\n",
      " [ -1.1484e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0047]\n",
      " [-0.0089]\n",
      " [-0.0134]\n",
      " [-0.0103]]\n",
      "angle loss real:\n",
      "[[ -1.1190e-10]\n",
      " [ -1.2313e-10]\n",
      " [ -6.9412e-11]\n",
      " [ -4.4357e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0021]\n",
      " [-0.0013]\n",
      " [-0.0019]]\n",
      "lam1\n",
      "-0.00337169\n",
      "lam2\n",
      "-0.00384341\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  9.0741  14.9598  -6.6365]\n",
      " [  8.935   13.3663  -6.0531]\n",
      " [  8.3286  12.4894  -5.0759]\n",
      " [  7.7685  11.5726  -5.2148]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  7.5606  14.2261  -5.8115]\n",
      " [  4.8157  13.3427  -5.904 ]\n",
      " [  8.1096  13.1133  -4.1873]\n",
      " [  6.4636  12.3867  -5.8742]]\n",
      "1.37862110138\n",
      "Training epoch 5800\n",
      "Iter: 5800\n",
      "D loss: 0.007146\n",
      "G_loss: 0.06414\n",
      "real:\n",
      "[[ 1.1595 -0.5515 -1.1509]\n",
      " [ 0.5657 -0.86    0.2406]\n",
      " [-0.4541  0.301   0.8774]\n",
      " [-1.2711  1.1105  0.0329]]\n",
      "fake:\n",
      "[[  7.7056  12.9489  -6.1581]\n",
      " [  7.4356  11.1991  -5.5595]\n",
      " [  7.2041  10.3655  -5.1297]\n",
      " [  6.8311   9.3725  -5.3641]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3837e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3837e+00   2.3842e-07   2.7939e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7939e+00   0.0000e+00   2.0358e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0358e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      3.5233  0.      0.    ]\n",
      " [ 3.5233  0.      1.0637  0.    ]\n",
      " [ 0.      1.0637  0.      1.0483]\n",
      " [ 0.      0.      1.0483  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.734]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.734 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -8.5806e-10]\n",
      " [ -1.8296e-09]\n",
      " [ -1.7258e-09]\n",
      " [ -3.9939e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0183]\n",
      " [-0.0201]\n",
      " [-0.0204]\n",
      " [-0.0062]]\n",
      "angle loss real:\n",
      "[[ -2.7624e-10]\n",
      " [ -7.2583e-11]\n",
      " [ -3.2763e-11]\n",
      " [ -4.4928e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0007]\n",
      " [-0.0015]\n",
      " [-0.0012]\n",
      " [-0.0017]]\n",
      "lam1\n",
      "-0.00520609\n",
      "lam2\n",
      "-0.00383528\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  7.6626  12.9125  -6.2052]\n",
      " [  7.4988  11.2968  -5.5559]\n",
      " [  7.1906  10.3029  -5.1023]\n",
      " [  6.8069   9.3601  -5.4167]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  6.7008  12.7098  -5.8399]\n",
      " [  3.0084  12.3521  -5.9736]\n",
      " [  5.8607  11.4627  -3.6296]\n",
      " [  5.6946  12.6902  -4.7601]]\n",
      "1.37245297432\n",
      "Training epoch 5900\n",
      "Iter: 5900\n",
      "D loss: 0.02716\n",
      "G_loss: -0.5194\n",
      "real:\n",
      "[[ 0.1507 -1.7021 -0.2306]\n",
      " [-0.8588 -0.5361 -0.3043]\n",
      " [-0.3328  0.9296  0.3027]\n",
      " [ 1.0409  1.3086  0.2322]]\n",
      "fake:\n",
      "[[  8.7849  15.3354  -5.5507]\n",
      " [  8.9913  13.7019  -5.3619]\n",
      " [  8.0175  12.5624  -4.958 ]\n",
      " [  8.4769  11.6205  -5.2638]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3838e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3838e+00   0.0000e+00   2.7937e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7937e+00  -2.3842e-07   2.0359e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0359e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      2.4061  0.      0.    ]\n",
      " [ 2.4061  0.      2.9217  0.    ]\n",
      " [ 0.      2.9217  0.      1.3014]\n",
      " [ 0.      0.      1.3014  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.2845]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.2845 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -9.5000e-11]\n",
      " [ -1.6299e-09]\n",
      " [ -1.9129e-09]\n",
      " [ -2.2972e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0016]\n",
      " [-0.0102]\n",
      " [-0.0156]\n",
      " [-0.0052]]\n",
      "angle loss real:\n",
      "[[ -7.3131e-11]\n",
      " [ -4.7997e-11]\n",
      " [ -5.7369e-11]\n",
      " [ -6.1051e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0002]\n",
      " [-0.0017]\n",
      " [-0.0012]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00430724\n",
      "lam2\n",
      "-0.00380032\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  8.7973  15.3152  -5.5436]\n",
      " [  8.9332  13.6924  -5.375 ]\n",
      " [  8.0406  12.6481  -4.9833]\n",
      " [  8.5087  11.613   -5.2634]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.3761  14.8826  -5.8015]\n",
      " [  4.5548  14.1718  -5.5843]\n",
      " [  7.8923  14.2959  -3.7745]\n",
      " [  7.2133  15.0055  -4.6728]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.37312602997\n",
      "Training epoch 6000\n",
      "Iter: 6000\n",
      "D loss: 0.02264\n",
      "G_loss: 0.09674\n",
      "real:\n",
      "[[-0.8381  0.9195 -1.1939]\n",
      " [ 0.2265 -0.1846 -1.016 ]\n",
      " [ 0.7436 -0.4604  0.5494]\n",
      " [-0.132  -0.2745  1.6605]]\n",
      "fake:\n",
      "[[  7.2653  16.5786  -7.4215]\n",
      " [  7.4705  15.2171  -7.0248]\n",
      " [  6.5839  13.978   -5.9751]\n",
      " [  7.1341  12.7571  -6.4671]]\n",
      "bond real:\n",
      "[[ 0.      2.3834  0.      0.    ]\n",
      " [ 2.3834  0.      2.7936  0.    ]\n",
      " [ 0.      2.7936  0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      1.8655  0.      0.    ]\n",
      " [ 1.8655  0.      3.7254  0.    ]\n",
      " [ 0.      3.7254  0.      2.0582]\n",
      " [ 0.      0.      2.0582  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.1854]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.1854 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -7.7925e-10]\n",
      " [ -8.2701e-10]\n",
      " [ -1.4006e-09]\n",
      " [ -1.6542e-09]]\n",
      "bond loss fake:\n",
      "[[-0.002 ]\n",
      " [-0.0068]\n",
      " [-0.0207]\n",
      " [-0.007 ]]\n",
      "angle loss real:\n",
      "[[ -1.3412e-10]\n",
      " [ -2.3205e-11]\n",
      " [ -4.2732e-11]\n",
      " [ -2.1867e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0019]\n",
      " [-0.0012]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00389191\n",
      "lam2\n",
      "-0.00379535\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  7.2516  16.5824  -7.4219]\n",
      " [  7.5182  15.2819  -6.9915]\n",
      " [  6.6122  13.9913  -5.996 ]\n",
      " [  7.1391  12.7926  -6.4862]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  6.9316  15.6309  -6.9189]\n",
      " [  3.741   14.6195  -6.4874]\n",
      " [  6.7345  15.3296  -4.6169]\n",
      " [  5.6802  15.7569  -5.717 ]]\n",
      "1.37060213089\n",
      "Training epoch 6100\n",
      "Iter: 6100\n",
      "D loss: 0.01843\n",
      "G_loss: 0.1945\n",
      "real:\n",
      "[[-0.8527  1.4859 -0.195 ]\n",
      " [ 0.1732  0.7665  0.7071]\n",
      " [ 0.4045 -0.8606  0.4029]\n",
      " [ 0.275  -1.3918 -0.915 ]]\n",
      "fake:\n",
      "[[  9.1016  14.0367  -6.9798]\n",
      " [  9.4072  12.3152  -6.5177]\n",
      " [  8.2781  11.475   -5.8436]\n",
      " [  8.9191  10.411   -6.3383]]\n",
      "bond real:\n",
      "[[ -4.7684e-07   2.3832e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3832e+00   0.0000e+00   2.7932e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7932e+00   0.0000e+00   2.0359e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0359e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      3.2482  0.      0.    ]\n",
      " [ 3.2482  0.      2.0197  0.    ]\n",
      " [ 0.      2.0197  0.      1.7161]\n",
      " [ 0.      0.      1.7161  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5182]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5182 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.      0.0135]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.      0.0135 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -3.1293e-09]\n",
      " [ -8.1400e-10]\n",
      " [ -7.4089e-10]\n",
      " [ -7.3907e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0023]\n",
      " [-0.0048]\n",
      " [-0.0054]\n",
      " [-0.0065]]\n",
      "angle loss real:\n",
      "[[ -7.2009e-11]\n",
      " [ -1.0353e-10]\n",
      " [ -2.6665e-11]\n",
      " [ -3.9273e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0005]\n",
      " [-0.0019]\n",
      " [-0.0012]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00285328\n",
      "lam2\n",
      "-0.00378543\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  9.114   14.0932  -7.0362]\n",
      " [  9.3763  12.397   -6.4257]\n",
      " [  8.3196  11.5137  -5.8489]\n",
      " [  8.8382  10.4124  -6.3898]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.8216  12.6985  -7.5733]\n",
      " [  4.5123  12.6896  -6.2942]\n",
      " [  8.3098  12.8912  -4.1568]\n",
      " [  7.6871  12.9229  -6.4305]]\n",
      "1.36365914345\n",
      "Training epoch 6200\n",
      "Iter: 6200\n",
      "D loss: 0.01273\n",
      "G_loss: 0.03571\n",
      "real:\n",
      "[[-0.9473 -1.4393  0.063 ]\n",
      " [-0.2822 -0.3655  0.9509]\n",
      " [ 0.7329  0.7077  0.1691]\n",
      " [ 0.4967  1.0971 -1.183 ]]\n",
      "fake:\n",
      "[[ 10.4498  16.3252  -6.5042]\n",
      " [ 10.4164  14.7368  -5.8936]\n",
      " [  9.1977  13.8852  -4.6639]\n",
      " [  9.5116  12.2431  -5.5239]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7936  0.    ]\n",
      " [ 0.      2.7936  0.      2.036 ]\n",
      " [ 0.      0.      2.036   0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.714   0.      0.    ]\n",
      " [ 2.714   0.      3.7894  0.    ]\n",
      " [ 0.      3.7894  0.      3.6933]\n",
      " [ 0.      0.      3.6933  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.      0.0048]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.      0.0048 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -5.7837e-09]\n",
      " [ -2.2496e-09]\n",
      " [ -1.2324e-09]\n",
      " [ -1.5263e-09]]\n",
      "bond loss fake:\n",
      "[[-0.015 ]\n",
      " [-0.0105]\n",
      " [-0.016 ]\n",
      " [-0.0122]]\n",
      "angle loss real:\n",
      "[[ -2.1815e-11]\n",
      " [ -1.1095e-10]\n",
      " [ -7.5675e-11]\n",
      " [ -2.6930e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0006]\n",
      " [-0.0017]\n",
      " [-0.0014]\n",
      " [-0.0017]]\n",
      "lam1\n",
      "-0.00503139\n",
      "lam2\n",
      "-0.00393179\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 10.4274  16.3041  -6.4822]\n",
      " [ 10.3918  14.7617  -5.8862]\n",
      " [  9.1545  13.8636  -4.7083]\n",
      " [  9.5031  12.2485  -5.4914]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 10.1919  14.8408  -6.7538]\n",
      " [  6.1784  14.559   -6.3732]\n",
      " [  8.8804  14.8126  -3.4511]\n",
      " [  8.6281  15.1943  -5.7799]]\n",
      "1.3812789917\n",
      "Training epoch 6300\n",
      "Iter: 6300\n",
      "D loss: 0.007606\n",
      "G_loss: -0.4956\n",
      "real:\n",
      "[[ 1.6092 -0.587   0.1973]\n",
      " [ 0.7838  0.7083  0.0399]\n",
      " [-0.8302  0.5079 -0.3455]\n",
      " [-1.5628 -0.6292  0.1084]]\n",
      "fake:\n",
      "[[ 10.7172  16.5329  -6.5035]\n",
      " [ 11.0556  14.922   -6.0894]\n",
      " [ 10.1826  13.9165  -5.6137]\n",
      " [ 10.1185  12.8898  -5.5884]]\n",
      "bond real:\n",
      "[[ 0.      2.384   0.      0.    ]\n",
      " [ 2.384   0.      2.7937  0.    ]\n",
      " [ 0.      2.7937  0.      2.0351]\n",
      " [ 0.      0.      2.0351  0.    ]]\n",
      "bond fake:\n",
      "[[  6.1035e-05   2.6665e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.6665e+00   0.0000e+00   2.0821e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.0821e+00   0.0000e+00   8.0380e-01]\n",
      " [  0.0000e+00   0.0000e+00   8.0380e-01   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.6303]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.6303 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.2625e-09]\n",
      " [ -7.2201e-10]\n",
      " [ -9.0003e-10]\n",
      " [ -9.2612e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0062]\n",
      " [-0.0103]\n",
      " [-0.0181]\n",
      " [-0.0103]]\n",
      "angle loss real:\n",
      "[[ -1.8197e-11]\n",
      " [ -6.9409e-11]\n",
      " [ -9.4938e-11]\n",
      " [ -2.7985e-11]]\n",
      "angle loss fake:\n",
      "[[ -7.3579e-05]\n",
      " [ -1.7186e-03]\n",
      " [ -1.2706e-03]\n",
      " [ -1.3565e-03]]\n",
      "lam1\n",
      "-0.00501931\n",
      "lam2\n",
      "-0.00357046\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 10.7571  16.5617  -6.5511]\n",
      " [ 11.1251  14.9653  -6.0089]\n",
      " [ 10.2028  13.8446  -5.6491]\n",
      " [ 10.1137  12.8201  -5.6783]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 12.1304  14.5991  -7.3601]\n",
      " [  7.2093  13.9142  -6.0435]\n",
      " [ 10.3967  14.2803  -4.0796]\n",
      " [ 10.2983  14.6144  -5.9783]]\n",
      "1.36302399635\n",
      "Training epoch 6400\n",
      "Iter: 6400\n",
      "D loss: 0.01182\n",
      "G_loss: 0.6474\n",
      "real:\n",
      "[[ 1.2898 -0.9859 -0.581 ]\n",
      " [-0.2265 -0.991  -0.29  ]\n",
      " [-0.8227  0.3429  0.5217]\n",
      " [-0.2405  1.634   0.3493]]\n",
      "fake:\n",
      "[[  8.191   14.2595  -7.1803]\n",
      " [  8.5321  12.7416  -6.7877]\n",
      " [  7.9586  11.6663  -6.2028]\n",
      " [  7.9666  10.7283  -6.633 ]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7946  0.    ]\n",
      " [ 0.      2.7946  0.      2.0354]\n",
      " [ 0.      0.      2.0354  0.    ]]\n",
      "bond fake:\n",
      "[[  1.2207e-04   2.1829e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.1829e+00   0.0000e+00   2.1430e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.1430e+00   0.0000e+00   7.8650e-01]\n",
      " [  0.0000e+00   0.0000e+00   7.8650e-01   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.4802]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.4802 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -3.4718e-10]\n",
      " [ -1.0348e-09]\n",
      " [ -5.1341e-10]\n",
      " [ -1.6974e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0024]\n",
      " [-0.0032]\n",
      " [-0.0033]\n",
      " [-0.0031]]\n",
      "angle loss real:\n",
      "[[ -1.0269e-11]\n",
      " [ -1.2550e-10]\n",
      " [ -5.7144e-11]\n",
      " [ -3.6799e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0002]\n",
      " [-0.0018]\n",
      " [-0.0015]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00238655\n",
      "lam2\n",
      "-0.00417104\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  8.1328  14.1905  -7.2122]\n",
      " [  8.4774  12.7128  -6.8622]\n",
      " [  7.9576  11.6167  -6.254 ]\n",
      " [  8.0059  10.7731  -6.6905]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.7738  12.8335  -7.9311]\n",
      " [  4.4412  12.4464  -6.8691]\n",
      " [  7.2911  13.1432  -4.3259]\n",
      " [  6.8506  12.952   -6.888 ]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.3589220047\n",
      "Training epoch 6500\n",
      "Iter: 6500\n",
      "D loss: 0.02328\n",
      "G_loss: 0.1175\n",
      "real:\n",
      "[[-0.4077 -0.9368  1.389 ]\n",
      " [ 0.0893  0.4572  0.949 ]\n",
      " [ 0.4951  0.6162 -0.6646]\n",
      " [-0.1767 -0.1367 -1.6733]]\n",
      "fake:\n",
      "[[  8.0269  14.4189  -7.7702]\n",
      " [  8.7094  13.0491  -7.2226]\n",
      " [  7.7398  12.2597  -6.5331]\n",
      " [  7.9147  11.1295  -6.8187]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7927  0.    ]\n",
      " [ 0.      2.7927  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.5949  0.      0.    ]\n",
      " [ 2.5949  0.      2.0161  0.    ]\n",
      " [ 0.      2.0161  0.      1.8804]\n",
      " [ 0.      0.      1.8804  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [-0.     0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.389]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.389 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -2.4843e-09]\n",
      " [ -2.2437e-09]\n",
      " [ -1.4595e-09]\n",
      " [ -2.3675e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0022]\n",
      " [-0.0098]\n",
      " [-0.0116]\n",
      " [-0.0089]]\n",
      "angle loss real:\n",
      "[[ -3.1447e-11]\n",
      " [ -1.0241e-10]\n",
      " [ -5.2581e-11]\n",
      " [ -4.6242e-11]]\n",
      "angle loss fake:\n",
      "[[ -7.8255e-05]\n",
      " [ -1.5979e-03]\n",
      " [ -1.6214e-03]\n",
      " [ -1.5211e-03]]\n",
      "lam1\n",
      "-0.00478686\n",
      "lam2\n",
      "-0.00396211\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  8.0187  14.4408  -7.786 ]\n",
      " [  8.7545  13.1162  -7.2274]\n",
      " [  7.7211  12.2839  -6.5305]\n",
      " [  7.9403  11.0321  -6.8543]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  9.4156  12.35    -8.2819]\n",
      " [  4.8606  12.2675  -6.6461]\n",
      " [  7.5103  12.4777  -4.4464]\n",
      " [  6.9188  12.6158  -7.5719]]\n",
      "1.35794091225\n",
      "Training epoch 6600\n",
      "Iter: 6600\n",
      "D loss: 0.03854\n",
      "G_loss: 0.711\n",
      "real:\n",
      "[[-1.2552 -0.5407  1.0513]\n",
      " [-0.9313  0.4982 -0.044 ]\n",
      " [ 0.67    0.5953 -0.5132]\n",
      " [ 1.5166 -0.5529 -0.4941]]\n",
      "fake:\n",
      "[[ 10.1107  12.6937  -8.982 ]\n",
      " [ 10.6178  11.2999  -8.3508]\n",
      " [  9.5711  10.6312  -7.6087]\n",
      " [  9.61     9.5643  -7.9037]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3824e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3824e+00  -2.3842e-07   2.7939e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7939e+00   0.0000e+00   2.0364e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0364e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.3840e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3840e+00   0.0000e+00   2.1559e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.1559e+00   6.1035e-05   1.2279e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.2279e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5177]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5177 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.2009]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.2009 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.6938e-10]\n",
      " [ -5.2158e-10]\n",
      " [ -1.1872e-09]\n",
      " [ -6.7155e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0025]\n",
      " [-0.0073]\n",
      " [-0.0067]\n",
      " [-0.0087]]\n",
      "angle loss real:\n",
      "[[ -4.2858e-12]\n",
      " [ -6.2695e-11]\n",
      " [ -8.4842e-11]\n",
      " [ -2.7967e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0002]\n",
      " [-0.0018]\n",
      " [-0.0014]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00354186\n",
      "lam2\n",
      "-0.00383018\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 10.1615  12.6986  -8.9271]\n",
      " [ 10.6599  11.3161  -8.2748]\n",
      " [  9.608   10.6625  -7.6184]\n",
      " [  9.674    9.5353  -7.9101]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 11.2466  11.2888  -9.964 ]\n",
      " [  6.5432  12.1076  -8.0571]\n",
      " [  9.2834  11.6448  -6.5785]\n",
      " [  8.8043  11.9241  -9.1556]]\n",
      "1.34862184525\n",
      "Training epoch 6700\n",
      "Iter: 6700\n",
      "D loss: 0.009027\n",
      "G_loss: 0.06521\n",
      "real:\n",
      "[[-0.5648 -1.0279  1.2639]\n",
      " [-0.9325  0.2271  0.4431]\n",
      " [ 0.2674  0.8315 -0.5512]\n",
      " [ 1.23   -0.0307 -1.1559]]\n",
      "fake:\n",
      "[[  8.1317  16.5486  -8.1058]\n",
      " [  8.8685  15.32    -7.2937]\n",
      " [  7.6832  14.2903  -6.6337]\n",
      " [  7.9251  12.8034  -7.1134]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3833e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3833e+00   2.3842e-07   2.7936e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7936e+00   0.0000e+00   2.0354e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0354e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      3.0524  0.      0.    ]\n",
      " [ 3.0524  0.      2.5913  0.    ]\n",
      " [ 0.      2.5913  0.      2.4108]\n",
      " [ 0.      0.      2.4108  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5178]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5178 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.    0.    0.   -0.  ]\n",
      " [ 0.    0.    0.   -0.33]\n",
      " [ 0.    0.    0.   -0.  ]\n",
      " [-0.   -0.33 -0.    0.  ]]\n",
      "bond loss real:\n",
      "[[ -1.7443e-10]\n",
      " [ -9.7085e-10]\n",
      " [ -9.2661e-10]\n",
      " [ -1.2595e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0012]\n",
      " [-0.0115]\n",
      " [-0.013 ]\n",
      " [-0.011 ]]\n",
      "angle loss real:\n",
      "[[ -4.7789e-11]\n",
      " [ -1.2388e-10]\n",
      " [ -9.2400e-11]\n",
      " [ -8.7054e-11]]\n",
      "angle loss fake:\n",
      "[[ -8.2237e-05]\n",
      " [ -1.8973e-03]\n",
      " [ -1.4694e-03]\n",
      " [ -1.3505e-03]]\n",
      "lam1\n",
      "-0.00419764\n",
      "lam2\n",
      "-0.00378206\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  8.181   16.6484  -8.1392]\n",
      " [  8.8308  15.2582  -7.3856]\n",
      " [  7.7378  14.3433  -6.6514]\n",
      " [  7.8772  12.8124  -7.1238]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  9.4432  14.0583  -7.9741]\n",
      " [  5.2747  13.2217  -6.6735]\n",
      " [  8.0497  13.6846  -4.9534]\n",
      " [  6.3976  14.22    -6.5386]]\n",
      "1.35019302368\n",
      "Training epoch 6800\n",
      "Iter: 6800\n",
      "D loss: 0.02288\n",
      "G_loss: -0.2203\n",
      "real:\n",
      "[[ 1.4347 -0.9168  0.2724]\n",
      " [ 0.709  -0.0538 -0.7823]\n",
      " [-0.8636  0.3807 -0.4193]\n",
      " [-1.28    0.5899  0.9292]]\n",
      "fake:\n",
      "[[  8.9319  15.1298 -10.1895]\n",
      " [  9.4238  13.8273  -9.2405]\n",
      " [  8.5991  12.9123  -8.4924]\n",
      " [  8.6599  11.4512  -8.8535]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7942  0.    ]\n",
      " [ 0.      2.7942  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[ -6.1035e-05   2.9373e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.9373e+00   6.1035e-05   1.9253e+00   0.0000e+00]\n",
      " [  0.0000e+00   1.9253e+00   0.0000e+00   2.4787e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.4787e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.3841]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.3841 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.9972e-10]\n",
      " [ -1.6974e-09]\n",
      " [ -2.8461e-09]\n",
      " [ -1.0487e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0054]\n",
      " [-0.0083]\n",
      " [-0.0229]\n",
      " [-0.0075]]\n",
      "angle loss real:\n",
      "[[ -1.5123e-11]\n",
      " [ -1.8137e-11]\n",
      " [ -8.1180e-11]\n",
      " [ -1.9745e-11]]\n",
      "angle loss fake:\n",
      "[[ -4.0311e-05]\n",
      " [ -1.7042e-03]\n",
      " [ -1.4940e-03]\n",
      " [ -1.5935e-03]]\n",
      "lam1\n",
      "-0.0045691\n",
      "lam2\n",
      "-0.00402946\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  8.9582  15.1017 -10.165 ]\n",
      " [  9.4628  13.7218  -9.242 ]\n",
      " [  8.6498  12.962   -8.5181]\n",
      " [  8.6095  11.3949  -8.8686]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  9.2011  14.109   -9.6628]\n",
      " [  5.3888  14.0316  -9.6716]\n",
      " [  7.9506  14.3614  -7.4079]\n",
      " [  7.4216  14.2494  -9.6026]]\n",
      "1.3523068428\n",
      "Training epoch 6900\n",
      "Iter: 6900\n",
      "D loss: 0.02188\n",
      "G_loss: -0.01105\n",
      "real:\n",
      "[[ 1.7135 -0.1055  0.1611]\n",
      " [ 0.548   0.902   0.0598]\n",
      " [-0.9475  0.2589 -0.319 ]\n",
      " [-1.3139 -1.0554  0.0981]]\n",
      "fake:\n",
      "[[  7.5501  14.9642  -8.545 ]\n",
      " [  8.0164  13.6785  -7.9542]\n",
      " [  7.4381  12.7795  -7.076 ]\n",
      " [  6.7446  11.3532  -7.35  ]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3839e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3839e+00   0.0000e+00   2.7933e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7933e+00   0.0000e+00   2.0355e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0355e+00  -4.7684e-07]]\n",
      "bond fake:\n",
      "[[  6.1035e-05   2.3373e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3373e+00   0.0000e+00   1.9115e+00   0.0000e+00]\n",
      " [  0.0000e+00   1.9115e+00   6.1035e-05   2.7120e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.7120e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5181]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5181 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -9.8003e-10]\n",
      " [ -2.0365e-09]\n",
      " [ -2.2694e-09]\n",
      " [ -3.0785e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0018]\n",
      " [-0.011 ]\n",
      " [-0.0184]\n",
      " [-0.008 ]]\n",
      "angle loss real:\n",
      "[[ -3.8492e-11]\n",
      " [ -6.8124e-11]\n",
      " [ -1.1050e-10]\n",
      " [ -6.1487e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0001]\n",
      " [-0.0019]\n",
      " [-0.0015]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00436412\n",
      "lam2\n",
      "-0.00437894\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  7.5     14.978   -8.469 ]\n",
      " [  8.0726  13.7     -7.9599]\n",
      " [  7.4404  12.7199  -7.0241]\n",
      " [  6.6614  11.3762  -7.4098]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  6.8127  14.4315  -8.1776]\n",
      " [  4.0218  12.8284  -8.4621]\n",
      " [  5.5367  13.7427  -5.8492]\n",
      " [  6.0031  13.6266  -8.5949]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.3542881012\n",
      "Training epoch 7000\n",
      "Iter: 7000\n",
      "D loss: 0.02053\n",
      "G_loss: -0.04191\n",
      "real:\n",
      "[[ 0.4087 -0.4538  1.6125]\n",
      " [ 0.1022  0.7678  0.7194]\n",
      " [-0.0132  0.4676 -0.9208]\n",
      " [-0.4976 -0.7816 -1.4111]]\n",
      "fake:\n",
      "[[  8.7171  16.0369  -6.7651]\n",
      " [  9.1191  14.4928  -6.5453]\n",
      " [  8.3257  13.2844  -5.8934]\n",
      " [  8.4361  12.2415  -6.2165]]\n",
      "bond real:\n",
      "[[ 0.      2.3835  0.      0.    ]\n",
      " [ 2.3835  0.      2.7941  0.    ]\n",
      " [ 0.      2.7941  0.      2.0361]\n",
      " [ 0.      0.      2.0361  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.7920e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.7920e+00   1.2207e-04   2.4932e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.4932e+00   0.0000e+00   1.4649e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.4649e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5178]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5178 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.585]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.585 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -8.2153e-10]\n",
      " [ -5.3364e-10]\n",
      " [ -8.8426e-10]\n",
      " [ -6.1805e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0012]\n",
      " [-0.0074]\n",
      " [-0.0049]\n",
      " [-0.0024]]\n",
      "angle loss real:\n",
      "[[ -9.3687e-11]\n",
      " [ -5.6515e-11]\n",
      " [ -7.3328e-11]\n",
      " [ -1.9752e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0001]\n",
      " [-0.0025]\n",
      " [-0.0016]\n",
      " [-0.0017]]\n",
      "lam1\n",
      "-0.0027783\n",
      "lam2\n",
      "-0.0044815\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  8.6851  16.0431  -6.8173]\n",
      " [  9.1326  14.5101  -6.5032]\n",
      " [  8.2595  13.3232  -5.9787]\n",
      " [  8.3545  12.1733  -6.2313]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  7.5305  16.3858  -5.4579]\n",
      " [  4.5203  14.699   -6.7996]\n",
      " [  6.5926  15.769   -4.4234]\n",
      " [  6.4309  15.2627  -6.2889]]\n",
      "1.34660696983\n",
      "Training epoch 7100\n",
      "Iter: 7100\n",
      "D loss: 0.008711\n",
      "G_loss: -0.2959\n",
      "real:\n",
      "[[ 0.9217 -1.4193  0.3302]\n",
      " [ 0.4058 -0.5286 -0.8206]\n",
      " [-0.6897  0.6596 -0.3947]\n",
      " [-0.6378  1.2883  0.885 ]]\n",
      "fake:\n",
      "[[  7.0335  17.0282  -8.35  ]\n",
      " [  7.7078  15.7237  -8.1904]\n",
      " [  7.0246  14.2478  -7.3397]\n",
      " [  7.3044  13.0594  -7.7486]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3837e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3837e+00   0.0000e+00   2.7940e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7940e+00   2.3842e-07   2.0358e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0358e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      2.1501  0.      0.    ]\n",
      " [ 2.1501  0.      3.4334  0.    ]\n",
      " [ 0.      3.4334  0.      1.4799]\n",
      " [ 0.      0.      1.4799  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [ 0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5181  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5402]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5402 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -4.3994e-10]\n",
      " [ -1.2702e-09]\n",
      " [ -1.9385e-09]\n",
      " [ -9.7141e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0023]\n",
      " [-0.0063]\n",
      " [-0.0071]\n",
      " [-0.0088]]\n",
      "angle loss real:\n",
      "[[ -1.3262e-10]\n",
      " [ -3.6670e-11]\n",
      " [ -2.5731e-11]\n",
      " [ -3.9055e-11]]\n",
      "angle loss fake:\n",
      "[[ -2.8883e-05]\n",
      " [ -2.5833e-03]\n",
      " [ -1.5622e-03]\n",
      " [ -1.8888e-03]]\n",
      "lam1\n",
      "-0.0036016\n",
      "lam2\n",
      "-0.00431993\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  6.9757  16.9566  -8.3127]\n",
      " [  7.8005  15.7458  -8.1297]\n",
      " [  7.0861  14.2013  -7.3345]\n",
      " [  7.307   13.099   -7.7333]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.4508  16.2959  -7.0061]\n",
      " [  5.2375  14.5754  -7.0711]\n",
      " [  6.6628  15.3692  -4.4182]\n",
      " [  6.9861  15.778   -7.1141]]\n",
      "1.35830998421\n",
      "Training epoch 7200\n",
      "Iter: 7200\n",
      "D loss: 0.002314\n",
      "G_loss: 0.2327\n",
      "real:\n",
      "[[ 1.4099  0.9888  0.0867]\n",
      " [ 0.2129  0.6314 -0.8207]\n",
      " [-0.7237 -0.6612 -0.3251]\n",
      " [-0.8991 -0.959   1.0591]]\n",
      "fake:\n",
      "[[  7.516   16.5586  -9.3798]\n",
      " [  7.9712  15.0003  -9.2163]\n",
      " [  7.4717  13.7251  -8.0652]\n",
      " [  7.3783  12.6387  -8.4013]]\n",
      "bond real:\n",
      "[[ 0.      2.384   0.      0.    ]\n",
      " [ 2.384   0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.0363]\n",
      " [ 0.      0.      2.0363  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.6981e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.6981e+00   0.0000e+00   3.1757e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.1757e+00  -6.1035e-05   1.2868e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.2868e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5018]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5018 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -5.9467e-09]\n",
      " [ -8.0691e-10]\n",
      " [ -1.8366e-09]\n",
      " [ -1.5806e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0015]\n",
      " [-0.0136]\n",
      " [-0.0243]\n",
      " [-0.0252]]\n",
      "angle loss real:\n",
      "[[ -4.6456e-11]\n",
      " [ -3.8722e-11]\n",
      " [ -8.8154e-11]\n",
      " [ -1.8017e-11]]\n",
      "angle loss fake:\n",
      "[[ -9.5360e-05]\n",
      " [ -1.5305e-03]\n",
      " [ -1.4094e-03]\n",
      " [ -1.5337e-03]]\n",
      "lam1\n",
      "-0.00510681\n",
      "lam2\n",
      "-0.00368854\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  7.5246  16.4947  -9.363 ]\n",
      " [  7.9465  15.0087  -9.2108]\n",
      " [  7.5467  13.7603  -8.0596]\n",
      " [  7.3187  12.6142  -8.4316]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.3768  15.462   -7.4093]\n",
      " [  5.3828  12.7974  -8.15  ]\n",
      " [  6.5597  14.4449  -4.7294]\n",
      " [  6.8614  14.5713  -7.6156]]\n",
      "1.36221289635\n",
      "Training epoch 7300\n",
      "Iter: 7300\n",
      "D loss: 0.06065\n",
      "G_loss: 0.466\n",
      "real:\n",
      "[[-0.7909 -1.4719 -0.4255]\n",
      " [-1.0555  0.0044 -0.0589]\n",
      " [ 0.2656  0.8751  0.4799]\n",
      " [ 1.5808  0.5924  0.0046]]\n",
      "fake:\n",
      "[[ 10.2595  14.6204  -7.9862]\n",
      " [ 10.1767  13.0908  -7.7993]\n",
      " [  9.3997  11.8607  -6.4521]\n",
      " [  9.3827  10.7404  -6.9495]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   3.0231e+00   0.0000e+00   0.0000e+00]\n",
      " [  3.0231e+00   0.0000e+00   3.5551e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.5551e+00  -6.1035e-05   1.6650e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.6650e+00  -3.0518e-05]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.2574]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.2574 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -7.9352e-10]\n",
      " [ -7.3540e-10]\n",
      " [ -5.1365e-10]\n",
      " [ -5.7874e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0015]\n",
      " [-0.0061]\n",
      " [-0.0101]\n",
      " [-0.0086]]\n",
      "angle loss real:\n",
      "[[ -2.3049e-11]\n",
      " [ -7.8440e-11]\n",
      " [ -9.2787e-11]\n",
      " [ -2.5185e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0001]\n",
      " [-0.002 ]\n",
      " [-0.0016]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00279465\n",
      "lam2\n",
      "-0.00375745\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 10.3183  14.6335  -7.9214]\n",
      " [ 10.2469  12.9538  -7.7219]\n",
      " [  9.411   11.8561  -6.4736]\n",
      " [  9.4651  10.6419  -6.8743]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 11.1596  13.9496  -7.1512]\n",
      " [  7.2545  12.5105  -7.2378]\n",
      " [  8.8256  13.4772  -4.5677]\n",
      " [  9.2807  13.6767  -6.8661]]\n",
      "1.36534500122\n",
      "Training epoch 7400\n",
      "Iter: 7400\n",
      "D loss: 0.01841\n",
      "G_loss: 0.1248\n",
      "real:\n",
      "[[ 0.8471 -0.7585  1.2962]\n",
      " [ 0.7199  0.5715  0.5222]\n",
      " [-0.2218  0.5303 -0.858 ]\n",
      " [-1.3452 -0.3433 -0.9605]]\n",
      "fake:\n",
      "[[  8.5116  16.5608  -9.2547]\n",
      " [  9.3517  15.482   -9.1007]\n",
      " [  9.2446  14.3149  -7.8526]\n",
      " [  9.3892  12.853   -7.9502]]\n",
      "bond real:\n",
      "[[ 0.      2.3832  0.      0.    ]\n",
      " [ 2.3832  0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.0355]\n",
      " [ 0.      0.      2.0355  0.    ]]\n",
      "bond fake:\n",
      "[[ -6.1035e-05   1.9222e+00   0.0000e+00   0.0000e+00]\n",
      " [  1.9222e+00   0.0000e+00   3.0106e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.0106e+00   0.0000e+00   2.3350e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.3350e+00  -6.1035e-05]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5606]\n",
      " [-0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5606 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -5.3136e-10]\n",
      " [ -1.2516e-09]\n",
      " [ -1.3267e-09]\n",
      " [ -7.2824e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0006]\n",
      " [-0.0137]\n",
      " [-0.0082]\n",
      " [-0.0105]]\n",
      "angle loss real:\n",
      "[[ -1.2274e-11]\n",
      " [ -9.7952e-11]\n",
      " [ -5.6601e-11]\n",
      " [ -6.9162e-11]]\n",
      "angle loss fake:\n",
      "[[ -4.8943e-05]\n",
      " [ -1.9147e-03]\n",
      " [ -1.5825e-03]\n",
      " [ -1.8178e-03]]\n",
      "lam1\n",
      "-0.00417326\n",
      "lam2\n",
      "-0.00435206\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  8.6056  16.571   -9.2635]\n",
      " [  9.4438  15.4598  -9.126 ]\n",
      " [  9.2737  14.235   -7.8728]\n",
      " [  9.4269  12.8883  -7.9374]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  8.7518  16.6558  -7.9071]\n",
      " [  6.1815  13.9812  -8.835 ]\n",
      " [  7.4056  16.1522  -6.058 ]\n",
      " [  7.5735  15.9277  -8.1429]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.35047698021\n",
      "Training epoch 7500\n",
      "Iter: 7500\n",
      "D loss: 0.01071\n",
      "G_loss: -0.08374\n",
      "real:\n",
      "[[-0.3722 -1.2328 -1.1466]\n",
      " [-0.7676  0.1917 -0.7012]\n",
      " [-0.0814  0.7322  0.7238]\n",
      " [ 1.2211  0.309   1.124 ]]\n",
      "fake:\n",
      "[[  5.8587  17.5162 -10.3393]\n",
      " [  6.6334  16.3211 -10.0947]\n",
      " [  7.1668  15.2298  -8.9315]\n",
      " [  6.8919  13.7827  -9.0332]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3844e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3844e+00   0.0000e+00   2.7933e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7933e+00   2.3842e-07   2.0354e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0354e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      2.0969  0.      0.    ]\n",
      " [ 2.0969  0.      2.7882  0.    ]\n",
      " [ 0.      2.7882  0.      2.1489]\n",
      " [ 0.      0.      2.1489  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5237]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5237 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.8909e-09]\n",
      " [ -6.7897e-10]\n",
      " [ -1.5837e-09]\n",
      " [ -3.9627e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0002]\n",
      " [-0.0079]\n",
      " [-0.0082]\n",
      " [-0.0065]]\n",
      "angle loss real:\n",
      "[[ -3.5676e-11]\n",
      " [ -2.2060e-11]\n",
      " [ -4.6232e-11]\n",
      " [ -2.3984e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0004]\n",
      " [-0.0021]\n",
      " [-0.0017]\n",
      " [-0.0018]]\n",
      "lam1\n",
      "-0.00318673\n",
      "lam2\n",
      "-0.00441326\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  5.7848  17.4363 -10.4911]\n",
      " [  6.6835  16.4152 -10.0411]\n",
      " [  7.2142  15.2388  -8.8408]\n",
      " [  6.9904  13.8674  -9.072 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  7.8863  15.0882  -9.13  ]\n",
      " [  3.2976  14.4812  -9.4829]\n",
      " [  4.7357  16.004   -6.2972]\n",
      " [  5.5777  15.7708  -8.8317]]\n",
      "1.35699605942\n",
      "Training epoch 7600\n",
      "Iter: 7600\n",
      "D loss: -0.001605\n",
      "G_loss: 0.05579\n",
      "real:\n",
      "[[-0.8548  0.5143  1.4064]\n",
      " [ 0.1781  0.979   0.357 ]\n",
      " [ 0.7495 -0.1988 -0.6822]\n",
      " [-0.0728 -1.2945 -1.0812]]\n",
      "fake:\n",
      "[[  6.4677  18.8243  -8.5771]\n",
      " [  7.2366  17.3431  -8.2135]\n",
      " [  7.5955  16.2597  -6.9745]\n",
      " [  7.4004  15.0435  -7.3738]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7932  0.    ]\n",
      " [ 0.      2.7932  0.      2.0359]\n",
      " [ 0.      0.      2.0359  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   3.3765e+00   0.0000e+00   0.0000e+00]\n",
      " [  3.3765e+00   1.2207e-04   2.8114e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.8114e+00   0.0000e+00   1.4391e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.4391e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5181]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5181 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.4887]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.4887 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.1356e-09]\n",
      " [ -1.3798e-09]\n",
      " [ -1.2391e-09]\n",
      " [ -1.0905e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0025]\n",
      " [-0.0123]\n",
      " [-0.0318]\n",
      " [-0.013 ]]\n",
      "angle loss real:\n",
      "[[ -2.0883e-11]\n",
      " [ -9.5941e-11]\n",
      " [ -2.4820e-11]\n",
      " [ -3.8199e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0004]\n",
      " [-0.0016]\n",
      " [-0.0014]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00426054\n",
      "lam2\n",
      "-0.00373708\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  6.4478  18.8606  -8.5707]\n",
      " [  7.2031  17.3248  -8.1895]\n",
      " [  7.6264  16.2697  -7.0526]\n",
      " [  7.4824  15.0692  -7.4602]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  6.6393  18.3123  -7.2554]\n",
      " [  5.1815  15.1064  -7.9362]\n",
      " [  4.8954  18.0603  -4.319 ]\n",
      " [  5.8758  15.1298  -8.8051]]\n",
      "1.34296393394\n",
      "Training epoch 7700\n",
      "Iter: 7700\n",
      "D loss: 0.02424\n",
      "G_loss: 0.0881\n",
      "real:\n",
      "[[ 0.2844  1.639  -0.4536]\n",
      " [-0.7947  0.5348 -0.4471]\n",
      " [-0.2774 -0.9947 -0.0153]\n",
      " [ 0.7876 -1.1791  0.916 ]]\n",
      "fake:\n",
      "[[  5.572   16.3385 -10.7557]\n",
      " [  6.7272  15.3146 -10.4693]\n",
      " [  6.9623  14.498   -9.0478]\n",
      " [  6.7197  13.1506  -9.0639]]\n",
      "bond real:\n",
      "[[ 0.      2.3832  0.      0.    ]\n",
      " [ 2.3832  0.      2.7937  0.    ]\n",
      " [ 0.      2.7937  0.      2.0351]\n",
      " [ 0.      0.      2.0351  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.2406  0.      0.    ]\n",
      " [ 2.2406  0.      3.2077  0.    ]\n",
      " [ 0.      3.2077  0.      1.8359]\n",
      " [ 0.      0.      1.8359  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5178]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5178  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.4822]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.4822 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -5.3771e-10]\n",
      " [ -2.1682e-09]\n",
      " [ -4.9361e-10]\n",
      " [ -7.2943e-10]]\n",
      "bond loss fake:\n",
      "[[ -8.0735e-05]\n",
      " [ -5.4050e-03]\n",
      " [ -1.1738e-02]\n",
      " [ -5.3101e-03]]\n",
      "angle loss real:\n",
      "[[ -6.8861e-11]\n",
      " [ -3.7958e-11]\n",
      " [ -9.0869e-11]\n",
      " [ -1.4576e-11]]\n",
      "angle loss fake:\n",
      "[[ -5.7127e-05]\n",
      " [ -1.6398e-03]\n",
      " [ -1.5252e-03]\n",
      " [ -1.7845e-03]]\n",
      "lam1\n",
      "-0.00280428\n",
      "lam2\n",
      "-0.0041086\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  5.6641  16.4235 -10.7482]\n",
      " [  6.7408  15.3935 -10.491 ]\n",
      " [  7.0095  14.4735  -9.0719]\n",
      " [  6.768   13.1582  -9.0439]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  5.8808  16.8795  -9.1021]\n",
      " [  4.2535  13.9973  -9.8281]\n",
      " [  4.6217  16.0158  -7.0382]\n",
      " [  4.9401  16.1469  -8.8713]]\n",
      "1.35958385468\n",
      "Training epoch 7800\n",
      "Iter: 7800\n",
      "D loss: 0.08165\n",
      "G_loss: 1.236\n",
      "real:\n",
      "[[ 1.5242  0.007   0.8062]\n",
      " [ 0.004  -0.1058  1.0518]\n",
      " [-0.9773  0.2023 -0.2656]\n",
      " [-0.5509 -0.1036 -1.5924]]\n",
      "fake:\n",
      "[[  6.3619  19.9609  -8.4855]\n",
      " [  7.1342  18.7342  -8.1032]\n",
      " [  7.3418  17.4279  -6.948 ]\n",
      " [  7.1268  16.2957  -7.1458]]\n",
      "bond real:\n",
      "[[ 0.      2.3841  0.      0.    ]\n",
      " [ 2.3841  0.      2.7943  0.    ]\n",
      " [ 0.      2.7943  0.      2.0359]\n",
      " [ 0.      0.      2.0359  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.7197  0.      0.    ]\n",
      " [ 2.7197  0.      2.9468  0.    ]\n",
      " [ 0.      2.9468  0.      1.3623]\n",
      " [ 0.      0.      1.3623  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5923]\n",
      " [ 0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5923 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.5230e-09]\n",
      " [ -8.6478e-10]\n",
      " [ -8.0344e-10]\n",
      " [ -1.2152e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0019]\n",
      " [-0.0079]\n",
      " [-0.0109]\n",
      " [-0.0076]]\n",
      "angle loss real:\n",
      "[[ -3.0800e-10]\n",
      " [ -6.1365e-11]\n",
      " [ -9.6380e-11]\n",
      " [ -3.2526e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0025]\n",
      " [-0.0017]\n",
      " [-0.0019]]\n",
      "lam1\n",
      "-0.00291037\n",
      "lam2\n",
      "-0.00453893\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  6.3159  19.9292  -8.4917]\n",
      " [  7.2118  18.6895  -8.1347]\n",
      " [  7.393   17.521   -6.9305]\n",
      " [  7.0637  16.2692  -7.1791]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  7.6814  18.6598  -7.0865]\n",
      " [  6.0377  15.543   -7.3377]\n",
      " [  5.3445  18.3867  -3.9845]\n",
      " [  6.6521  18.7628  -6.7573]]\n",
      "1.35867190361\n",
      "Training epoch 7900\n",
      "Iter: 7900\n",
      "D loss: 0.01041\n",
      "G_loss: -0.07826\n",
      "real:\n",
      "[[-1.1309 -0.0514  1.3005]\n",
      " [ 0.2353 -0.6014  0.837 ]\n",
      " [ 0.6597 -0.2735 -0.746 ]\n",
      " [ 0.2359  0.9263 -1.3915]]\n",
      "fake:\n",
      "[[  4.9436  19.8361  -9.0662]\n",
      " [  6.1057  18.6333  -8.8453]\n",
      " [  7.062   17.5875  -8.1051]\n",
      " [  6.2473  16.3797  -8.0938]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3836e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3836e+00   0.0000e+00   2.7930e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7930e+00  -2.3842e-07   2.0359e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0359e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.6335e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.6335e+00   0.0000e+00   2.7299e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7299e+00   6.1035e-05   2.0679e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0679e+00  -6.1035e-05]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.301]\n",
      " [-0.    -0.     0.    -0.   ]\n",
      " [-0.    -0.301 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -4.5923e-10]\n",
      " [ -4.6420e-10]\n",
      " [ -6.2188e-10]\n",
      " [ -5.4312e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0005]\n",
      " [-0.0056]\n",
      " [-0.0101]\n",
      " [-0.0062]]\n",
      "angle loss real:\n",
      "[[ -6.0917e-11]\n",
      " [ -4.9442e-11]\n",
      " [ -1.5920e-10]\n",
      " [ -3.2577e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0006]\n",
      " [-0.0018]\n",
      " [-0.0015]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00256707\n",
      "lam2\n",
      "-0.00412922\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  4.9186  19.7967  -9.1297]\n",
      " [  6.1066  18.6793  -8.9109]\n",
      " [  7.0877  17.5578  -8.11  ]\n",
      " [  6.1335  16.2856  -8.1346]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  5.7362  18.1902  -6.7954]\n",
      " [  5.2986  14.5635  -8.1816]\n",
      " [  4.6118  17.5261  -4.7171]\n",
      " [  5.5354  17.9585  -6.7452]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.37346506119\n",
      "Training epoch 8000\n",
      "Iter: 8000\n",
      "D loss: 0.01447\n",
      "G_loss: -1.459\n",
      "real:\n",
      "[[-0.5733  0.5011  1.547 ]\n",
      " [-1.0455  0.0565  0.1459]\n",
      " [ 0.1447 -0.0858 -1.019 ]\n",
      " [ 1.4742 -0.4718 -0.6739]]\n",
      "fake:\n",
      "[[  4.4084  22.149   -8.6109]\n",
      " [  4.8273  20.691   -8.8084]\n",
      " [  5.9607  19.4443  -7.8593]\n",
      " [  4.9402  18.1034  -7.7015]]\n",
      "bond real:\n",
      "[[ 0.      2.3832  0.      0.    ]\n",
      " [ 2.3832  0.      2.7937  0.    ]\n",
      " [ 0.      2.7937  0.      2.0359]\n",
      " [ 0.      0.      2.0359  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.2431e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.2431e+00   0.0000e+00   3.8059e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.8059e+00   6.1035e-05   2.8238e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.8238e+00   6.1035e-05]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.2917]\n",
      " [ 0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.2917 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.1426e-09]\n",
      " [ -1.7460e-09]\n",
      " [ -8.2309e-10]\n",
      " [ -3.3009e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0147]\n",
      " [-0.016 ]\n",
      " [-0.0158]\n",
      " [-0.0101]]\n",
      "angle loss real:\n",
      "[[ -4.2939e-12]\n",
      " [ -8.9166e-11]\n",
      " [ -3.1095e-11]\n",
      " [ -2.3302e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0005]\n",
      " [-0.0016]\n",
      " [-0.0016]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.0051651\n",
      "lam2\n",
      "-0.00428886\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  4.3855  22.0245  -8.6374]\n",
      " [  4.8148  20.8153  -8.7227]\n",
      " [  5.9237  19.4363  -7.8898]\n",
      " [  4.8752  17.9457  -7.7935]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  4.3356  20.5583  -5.9716]\n",
      " [  4.5315  17.4316  -7.3464]\n",
      " [  4.4356  20.3356  -3.2364]\n",
      " [  4.5719  20.6003  -5.5214]]\n",
      "1.37220001221\n",
      "Training epoch 8100\n",
      "Iter: 8100\n",
      "D loss: 0.03274\n",
      "G_loss: -0.3759\n",
      "real:\n",
      "[[ 0.6764  1.3312 -0.8623]\n",
      " [ 0.9236  0.3894  0.336 ]\n",
      " [-0.3457 -0.6141  0.755 ]\n",
      " [-1.2543 -1.1064 -0.2287]]\n",
      "fake:\n",
      "[[  2.0152  21.9752  -5.7674]\n",
      " [  2.7095  20.6749  -5.6898]\n",
      " [  3.4732  19.4967  -4.6142]\n",
      " [  2.6686  18.0971  -4.4123]]\n",
      "bond real:\n",
      "[[ 0.      2.3837  0.      0.    ]\n",
      " [ 2.3837  0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.1132  0.      0.    ]\n",
      " [ 2.1132  0.      3.2153  0.    ]\n",
      " [ 0.      3.2153  0.      2.7129]\n",
      " [ 0.      0.      2.7129  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.4206]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.4206 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.9172e-09]\n",
      " [ -5.6902e-10]\n",
      " [ -8.4179e-10]\n",
      " [ -4.8862e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0019]\n",
      " [-0.0089]\n",
      " [-0.0099]\n",
      " [-0.0083]]\n",
      "angle loss real:\n",
      "[[ -3.8127e-11]\n",
      " [ -8.2152e-11]\n",
      " [ -2.3693e-11]\n",
      " [ -1.3157e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0016]\n",
      " [-0.0015]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00307974\n",
      "lam2\n",
      "-0.00400597\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  2.0803  22.1171  -5.722 ]\n",
      " [  2.7414  20.791   -5.7135]\n",
      " [  3.5764  19.4772  -4.5039]\n",
      " [  2.7472  18.1056  -4.4369]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  3.2479  20.0614  -3.9725]\n",
      " [  1.9726  17.3865  -5.4371]\n",
      " [  2.1551  19.6251  -1.7734]\n",
      " [  2.513   20.2325  -3.2375]]\n",
      "1.36194205284\n",
      "Training epoch 8200\n",
      "Iter: 8200\n",
      "D loss: 0.0259\n",
      "G_loss: 0.1926\n",
      "real:\n",
      "[[-1.04    1.3696  0.1246]\n",
      " [-0.4179  0.3868 -0.8907]\n",
      " [ 0.7519 -0.6455 -0.2909]\n",
      " [ 0.706  -1.111   1.057 ]]\n",
      "fake:\n",
      "[[  4.1758  22.0628  -8.4145]\n",
      " [  5.0949  20.6912  -8.3096]\n",
      " [  5.7379  19.3796  -7.3348]\n",
      " [  4.7143  18.2309  -6.7775]]\n",
      "bond real:\n",
      "[[ -4.7684e-07   2.3844e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3844e+00   0.0000e+00   2.7937e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7937e+00   0.0000e+00   2.0358e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0358e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      2.2949  0.      0.    ]\n",
      " [ 2.2949  0.      2.9481  0.    ]\n",
      " [ 0.      2.9481  0.      2.9398]\n",
      " [ 0.      0.      2.9398  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [ 0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5181  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.4371]\n",
      " [ 0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.4371 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -5.8438e-10]\n",
      " [ -7.4183e-10]\n",
      " [ -1.4965e-09]\n",
      " [ -8.9956e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0011]\n",
      " [-0.0061]\n",
      " [-0.0163]\n",
      " [-0.0144]]\n",
      "angle loss real:\n",
      "[[ -2.6938e-11]\n",
      " [ -3.9351e-11]\n",
      " [ -6.2851e-11]\n",
      " [ -3.6733e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0016]\n",
      " [-0.0015]\n",
      " [-0.0016]]\n",
      "lam1\n",
      "-0.00405296\n",
      "lam2\n",
      "-0.00394853\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  4.1936  22.0517  -8.3697]\n",
      " [  5.0286  20.6633  -8.3057]\n",
      " [  5.6614  19.4273  -7.2704]\n",
      " [  4.7086  18.3006  -6.8014]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  4.6068  21.5205  -7.3363]\n",
      " [  3.8826  18.7584  -8.1995]\n",
      " [  3.5483  21.0264  -4.8246]\n",
      " [  4.1129  21.5699  -6.1509]]\n",
      "1.3655898571\n",
      "Training epoch 8300\n",
      "Iter: 8300\n",
      "D loss: 0.09819\n",
      "G_loss: -0.5904\n",
      "real:\n",
      "[[ 0.4049  1.0844  1.278 ]\n",
      " [ 0.6631 -0.3429  0.7486]\n",
      " [-0.2955 -0.8366 -0.5285]\n",
      " [-0.7724  0.0951 -1.4981]]\n",
      "fake:\n",
      "[[  4.3047  22.6884  -8.5529]\n",
      " [  5.3506  21.3322  -8.3918]\n",
      " [  6.3471  20.069   -7.582 ]\n",
      " [  5.7936  19.3483  -7.4611]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3840e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3840e+00  -2.3842e-07   2.7936e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7936e+00   0.0000e+00   2.0357e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0357e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   3.2410e+00   0.0000e+00   0.0000e+00]\n",
      " [  3.2410e+00   0.0000e+00   3.3631e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.3631e+00  -1.2207e-04   8.5779e-01]\n",
      " [  0.0000e+00   0.0000e+00   8.5779e-01   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.    0.   -0.   -0.  ]\n",
      " [ 0.    0.   -0.   -0.35]\n",
      " [-0.   -0.    0.   -0.  ]\n",
      " [-0.   -0.35 -0.    0.  ]]\n",
      "bond loss real:\n",
      "[[ -6.8719e-10]\n",
      " [ -1.3573e-09]\n",
      " [ -1.4020e-09]\n",
      " [ -1.3363e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0044]\n",
      " [-0.0051]\n",
      " [-0.0081]\n",
      " [-0.006 ]]\n",
      "angle loss real:\n",
      "[[ -6.2480e-12]\n",
      " [ -5.4667e-11]\n",
      " [ -6.7849e-11]\n",
      " [ -2.3994e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0006]\n",
      " [-0.0023]\n",
      " [-0.0017]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00297047\n",
      "lam2\n",
      "-0.00427247\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  4.2376  22.7183  -8.5545]\n",
      " [  5.3797  21.3512  -8.3661]\n",
      " [  6.2483  20.0169  -7.6849]\n",
      " [  5.7265  19.2935  -7.3999]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  5.8788  21.1762  -7.2067]\n",
      " [  4.3773  18.8356  -7.1193]\n",
      " [  4.0644  21.4388  -4.0786]\n",
      " [  5.0165  21.6508  -6.0266]]\n",
      "1.36480689049\n",
      "Training epoch 8400\n",
      "Iter: 8400\n",
      "D loss: 0.0315\n",
      "G_loss: 0.1335\n",
      "real:\n",
      "[[-1.1114 -0.7669 -1.0723]\n",
      " [-1.0168  0.2841  0.0548]\n",
      " [ 0.4517  0.3805  0.8472]\n",
      " [ 1.6764  0.1023  0.1702]]\n",
      "fake:\n",
      "[[  3.9583  22.1714  -8.6894]\n",
      " [  5.1351  20.9407  -8.9579]\n",
      " [  6.0938  19.5812  -8.4277]\n",
      " [  5.2346  18.9302  -7.7701]]\n",
      "bond real:\n",
      "[[ 0.      2.3843  0.      0.    ]\n",
      " [ 2.3843  0.      2.7932  0.    ]\n",
      " [ 0.      2.7932  0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.6757e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.6757e+00   0.0000e+00   3.4324e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.4324e+00   0.0000e+00   1.1163e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.1163e+00   6.1035e-05]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.2889]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.     -0.2889 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -7.9652e-10]\n",
      " [ -8.9294e-10]\n",
      " [ -8.9842e-10]\n",
      " [ -1.4329e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0035]\n",
      " [-0.0096]\n",
      " [-0.0355]\n",
      " [-0.0168]]\n",
      "angle loss real:\n",
      "[[ -1.1614e-11]\n",
      " [ -1.5502e-10]\n",
      " [ -3.9605e-11]\n",
      " [ -4.2992e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0013]\n",
      " [-0.0014]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00357744\n",
      "lam2\n",
      "-0.00382417\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  3.9765  22.0701  -8.5986]\n",
      " [  5.2272  21.0079  -9.0648]\n",
      " [  6.0324  19.5449  -8.4441]\n",
      " [  5.2486  18.9242  -7.8306]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  5.7454  19.2397  -8.3658]\n",
      " [  3.7878  16.8065  -7.4683]\n",
      " [  3.6129  19.0528  -4.1896]\n",
      " [  5.1504  20.0007  -6.8862]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.36173987389\n",
      "Training epoch 8500\n",
      "Iter: 8500\n",
      "D loss: 0.06477\n",
      "G_loss: -0.1643\n",
      "real:\n",
      "[[ 0.9365 -0.8449  1.1757]\n",
      " [ 0.8999  0.4461  0.3297]\n",
      " [-0.2882  0.5216 -0.8435]\n",
      " [-1.5481 -0.1229 -0.6619]]\n",
      "fake:\n",
      "[[  5.7715  23.7393  -8.8107]\n",
      " [  7.0362  22.9012  -8.5315]\n",
      " [  7.8495  21.5421  -7.5842]\n",
      " [  6.9032  20.581   -7.1204]]\n",
      "bond real:\n",
      "[[  4.7684e-07   2.3837e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3837e+00   0.0000e+00   2.7935e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7935e+00  -2.3842e-07   2.0361e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0361e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      2.2227  0.      0.    ]\n",
      " [ 2.2227  0.      3.3115  0.    ]\n",
      " [ 0.      3.3115  0.      2.283 ]\n",
      " [ 0.      0.      2.283   0.    ]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.4191]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.4191 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.1701e-09]\n",
      " [ -3.1276e-10]\n",
      " [ -1.3127e-09]\n",
      " [ -2.4095e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0006]\n",
      " [-0.0047]\n",
      " [-0.006 ]\n",
      " [-0.0145]]\n",
      "angle loss real:\n",
      "[[ -1.8495e-11]\n",
      " [ -6.2902e-11]\n",
      " [ -4.8980e-11]\n",
      " [ -6.2152e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0005]\n",
      " [-0.002 ]\n",
      " [-0.0017]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.003151\n",
      "lam2\n",
      "-0.00413241\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  5.8052  23.7019  -8.8642]\n",
      " [  7.0252  22.9087  -8.6003]\n",
      " [  7.8448  21.5662  -7.5738]\n",
      " [  6.8686  20.5912  -7.149 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  6.1357  21.4969  -6.8129]\n",
      " [  4.8624  19.2573  -7.4104]\n",
      " [  4.7983  21.7844  -3.7468]\n",
      " [  6.4468  18.7057  -9.0952]]\n",
      "1.35700917244\n",
      "Training epoch 8600\n",
      "Iter: 8600\n",
      "D loss: 0.05327\n",
      "G_loss: 0.4249\n",
      "real:\n",
      "[[-0.8892 -0.2467  1.4565]\n",
      " [-0.9094 -0.5357 -0.06  ]\n",
      " [ 0.2575  0.2405 -0.9708]\n",
      " [ 1.5411  0.5419 -0.4257]]\n",
      "fake:\n",
      "[[  5.1411  24.5133  -5.8063]\n",
      " [  6.3648  23.4449  -5.7171]\n",
      " [  7.0917  22.1436  -5.2832]\n",
      " [  6.2807  20.9157  -4.6733]]\n",
      "bond real:\n",
      "[[ 0.      2.3834  0.      0.    ]\n",
      " [ 2.3834  0.      2.7937  0.    ]\n",
      " [ 0.      2.7937  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[  1.2207e-04   2.4250e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.4250e+00   0.0000e+00   2.6282e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.6282e+00   0.0000e+00   2.7345e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.7345e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [ 0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5418]\n",
      " [-0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5418 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.0201e-09]\n",
      " [ -1.5007e-09]\n",
      " [ -1.8995e-09]\n",
      " [ -1.7969e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0015]\n",
      " [-0.0201]\n",
      " [-0.0128]\n",
      " [-0.0235]]\n",
      "angle loss real:\n",
      "[[ -6.1748e-11]\n",
      " [ -6.7119e-11]\n",
      " [ -6.8148e-11]\n",
      " [ -5.7347e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0004]\n",
      " [-0.0018]\n",
      " [-0.0013]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00397135\n",
      "lam2\n",
      "-0.00373191\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  5.1593  24.537   -5.872 ]\n",
      " [  6.392   23.3617  -5.6425]\n",
      " [  7.12    22.118   -5.2757]\n",
      " [  6.3089  20.8727  -4.5977]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  6.0769  22.0352  -5.0873]\n",
      " [  4.3199  21.1875  -5.7129]\n",
      " [  4.1306  21.6888  -1.2975]\n",
      " [  6.3027  23.1298  -4.0483]]\n",
      "1.36773514748\n",
      "Training epoch 8700\n",
      "Iter: 8700\n",
      "D loss: 0.01035\n",
      "G_loss: 0.1075\n",
      "real:\n",
      "[[ 0.5316  0.0217 -1.6401]\n",
      " [ 0.6668 -0.7578 -0.3142]\n",
      " [-0.0171 -0.0408  1.0318]\n",
      " [-1.1813  0.7768  0.9225]]\n",
      "fake:\n",
      "[[  2.9105  22.8056  -4.328 ]\n",
      " [  3.9766  21.8358  -4.7484]\n",
      " [  4.8589  20.2743  -4.3635]\n",
      " [  3.9523  19.9222  -3.5184]]\n",
      "bond real:\n",
      "[[ 0.      2.3841  0.      0.    ]\n",
      " [ 2.3841  0.      2.793   0.    ]\n",
      " [ 0.      2.793   0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.4221  0.      0.    ]\n",
      " [ 2.4221  0.      3.282   0.    ]\n",
      " [ 0.      3.282   0.      1.6564]\n",
      " [ 0.      0.      1.6564  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.0774]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.     -0.0774 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -4.6465e-09]\n",
      " [ -1.3281e-09]\n",
      " [ -9.1326e-10]\n",
      " [ -3.5591e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0008]\n",
      " [-0.0076]\n",
      " [-0.0114]\n",
      " [-0.0063]]\n",
      "angle loss real:\n",
      "[[ -2.9477e-10]\n",
      " [ -4.8733e-11]\n",
      " [ -5.7470e-11]\n",
      " [ -5.5158e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0007]\n",
      " [-0.0018]\n",
      " [-0.0016]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00389708\n",
      "lam2\n",
      "-0.00411706\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  2.9234  22.7358  -4.381 ]\n",
      " [  3.9878  21.8472  -4.8251]\n",
      " [  4.932   20.3553  -4.3227]\n",
      " [  3.9505  19.9076  -3.6116]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  4.0786  19.7988  -3.9679]\n",
      " [  2.9914  18.6828  -4.0072]\n",
      " [  2.8937  20.0988  -0.2972]\n",
      " [  4.6745  21.1186  -2.6248]]\n",
      "1.3497209549\n",
      "Training epoch 8800\n",
      "Iter: 8800\n",
      "D loss: 0.008885\n",
      "G_loss: 0.5682\n",
      "real:\n",
      "[[-1.4591  0.8798 -0.2647]\n",
      " [-0.7357 -0.0218  0.7588]\n",
      " [ 0.6739 -0.748   0.2302]\n",
      " [ 1.5209 -0.11   -0.7244]]\n",
      "fake:\n",
      "[[  3.5024  23.3597  -5.3713]\n",
      " [  4.9105  22.5255  -5.8167]\n",
      " [  5.7932  20.7423  -5.4954]\n",
      " [  4.6389  20.19    -4.8243]]\n",
      "bond real:\n",
      "[[ 0.      2.3829  0.      0.    ]\n",
      " [ 2.3829  0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.035 ]\n",
      " [ 0.      0.      2.035   0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   3.2181e+00   0.0000e+00   0.0000e+00]\n",
      " [  3.2181e+00   0.0000e+00   3.6166e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.6166e+00  -6.1035e-05   2.2029e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.2029e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.      0.0519]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.0519 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.6643e-10]\n",
      " [ -1.1391e-09]\n",
      " [ -9.3621e-10]\n",
      " [ -7.4832e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0056]\n",
      " [-0.0088]\n",
      " [-0.0183]\n",
      " [-0.0109]]\n",
      "angle loss real:\n",
      "[[ -5.7743e-11]\n",
      " [ -2.4425e-11]\n",
      " [ -9.9934e-11]\n",
      " [ -1.9863e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0008]\n",
      " [-0.0016]\n",
      " [-0.0015]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00399021\n",
      "lam2\n",
      "-0.00405466\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  3.4489  23.2568  -5.3761]\n",
      " [  4.988   22.4257  -5.8249]\n",
      " [  5.802   20.6208  -5.4647]\n",
      " [  4.6116  20.2533  -4.7899]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  4.5125  20.0812  -4.6859]\n",
      " [  3.6104  19.2491  -4.9024]\n",
      " [  3.7635  20.4142  -1.5185]\n",
      " [  4.5706  21.4001  -2.4845]]\n",
      "1.3466091156\n",
      "Training epoch 8900\n",
      "Iter: 8900\n",
      "D loss: 0.01572\n",
      "G_loss: -0.07758\n",
      "real:\n",
      "[[ 0.3305  1.6308 -0.4521]\n",
      " [-0.515   0.7692  0.5106]\n",
      " [-0.4867 -0.8795  0.2372]\n",
      " [ 0.6712 -1.5205 -0.2956]]\n",
      "fake:\n",
      "[[  0.8164  24.1682  -6.0427]\n",
      " [  2.1682  23.2982  -6.4783]\n",
      " [  3.1521  21.9269  -6.1199]\n",
      " [  2.3502  20.9434  -5.4307]]\n",
      "bond real:\n",
      "[[ -4.7684e-07   2.3836e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3836e+00   0.0000e+00   2.7936e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7936e+00   0.0000e+00   2.0361e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0361e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   3.1691e+00   0.0000e+00   0.0000e+00]\n",
      " [  3.1691e+00   0.0000e+00   2.7820e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7820e+00   0.0000e+00   1.9374e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.9374e+00   6.1035e-05]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.2565]\n",
      " [ 0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.2565 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.2880e-09]\n",
      " [ -1.7434e-09]\n",
      " [ -2.6811e-09]\n",
      " [ -1.1700e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0008]\n",
      " [-0.0166]\n",
      " [-0.0125]\n",
      " [-0.0158]]\n",
      "angle loss real:\n",
      "[[ -1.2671e-10]\n",
      " [ -5.7327e-11]\n",
      " [ -3.4500e-11]\n",
      " [ -2.2545e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0004]\n",
      " [-0.0017]\n",
      " [-0.0014]\n",
      " [-0.001 ]]\n",
      "lam1\n",
      "-0.00416939\n",
      "lam2\n",
      "-0.00350266\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  0.8773  24.3012  -6.0487]\n",
      " [  2.168   23.2873  -6.4689]\n",
      " [  3.162   21.7709  -6.074 ]\n",
      " [  2.4321  21.0644  -5.4556]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  2.1357  20.9233  -5.9142]\n",
      " [  0.6836  19.9878  -5.9132]\n",
      " [  0.7977  21.4154  -2.2119]\n",
      " [  2.1458  22.1391  -3.832 ]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.36856794357\n",
      "Training epoch 9000\n",
      "Iter: 9000\n",
      "D loss: 0.02016\n",
      "G_loss: -0.502\n",
      "real:\n",
      "[[ 1.2532 -1.0072  0.6231]\n",
      " [ 0.9347  0.4464  0.2112]\n",
      " [-0.5261  0.6862 -0.5648]\n",
      " [-1.6618 -0.1254 -0.2696]]\n",
      "fake:\n",
      "[[  3.4233  23.061   -7.116 ]\n",
      " [  4.641   22.1258  -7.481 ]\n",
      " [  5.552   20.8703  -7.1528]\n",
      " [  4.6099  20.1776  -6.3827]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3839e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3839e+00   0.0000e+00   2.7936e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7936e+00   2.3842e-07   2.0357e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0357e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.4737e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.4737e+00   0.0000e+00   2.5522e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.5522e+00   0.0000e+00   2.0781e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0781e+00   6.1035e-05]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.     -0.     -0.1552]\n",
      " [ 0.     -0.      0.     -0.    ]\n",
      " [ 0.     -0.1552 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.5587e-09]\n",
      " [ -3.2738e-09]\n",
      " [ -1.4736e-09]\n",
      " [ -1.1473e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0004]\n",
      " [-0.0078]\n",
      " [-0.0123]\n",
      " [-0.0269]]\n",
      "angle loss real:\n",
      "[[ -2.1334e-11]\n",
      " [ -4.9890e-11]\n",
      " [ -3.2532e-11]\n",
      " [ -3.5317e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0007]\n",
      " [-0.0016]\n",
      " [-0.0014]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00400928\n",
      "lam2\n",
      "-0.00372573\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  3.4395  23.121   -7.1555]\n",
      " [  4.6962  22.1343  -7.422 ]\n",
      " [  5.5873  20.8395  -7.1774]\n",
      " [  4.6648  20.1859  -6.3436]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  4.2161  20.4925  -6.9907]\n",
      " [  2.4179  20.8984  -7.3172]\n",
      " [  2.374   21.7681  -3.2277]\n",
      " [  4.5336  22.6824  -5.4434]]\n",
      "1.43727898598\n",
      "Training epoch 9100\n",
      "Iter: 9100\n",
      "D loss: 0.001389\n",
      "G_loss: 0.181\n",
      "real:\n",
      "[[-1.5737  0.3969 -0.5822]\n",
      " [-0.3398  0.9926  0.1295]\n",
      " [ 0.8346 -0.0996  0.6002]\n",
      " [ 1.079  -1.2899 -0.1475]]\n",
      "fake:\n",
      "[[  2.9837  22.4705  -5.167 ]\n",
      " [  4.1317  21.5468  -5.9938]\n",
      " [  4.9744  19.7942  -5.6595]\n",
      " [  3.7294  19.295   -4.402 ]]\n",
      "bond real:\n",
      "[[ 0.      2.3845  0.      0.    ]\n",
      " [ 2.3845  0.      2.7935  0.    ]\n",
      " [ 0.      2.7935  0.      2.0353]\n",
      " [ 0.      0.      2.0353  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.5723  0.      0.    ]\n",
      " [ 2.5723  0.      3.437   0.    ]\n",
      " [ 0.      3.437   0.      2.9534]\n",
      " [ 0.      0.      2.9534  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.      0.    ]\n",
      " [ 0.      0.      0.     -0.1409]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [ 0.     -0.1409 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -4.2786e-10]\n",
      " [ -4.8512e-10]\n",
      " [ -1.9225e-09]\n",
      " [ -9.5717e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0054]\n",
      " [-0.0059]\n",
      " [-0.0073]\n",
      " [-0.0052]]\n",
      "angle loss real:\n",
      "[[ -6.6757e-12]\n",
      " [ -6.7073e-11]\n",
      " [ -9.3991e-11]\n",
      " [ -7.5989e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0004]\n",
      " [-0.002 ]\n",
      " [-0.0016]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00295115\n",
      "lam2\n",
      "-0.00410248\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  2.9722  22.4711  -5.1871]\n",
      " [  4.1598  21.5179  -5.9219]\n",
      " [  4.9941  19.7671  -5.5924]\n",
      " [  3.7616  19.2104  -4.487 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  3.5445  18.97    -4.1764]\n",
      " [  2.979   18.8579  -5.3281]\n",
      " [  2.5423  20.6108  -2.1964]\n",
      " [  3.8922  20.8359  -2.7982]]\n",
      "1.35625004768\n",
      "Training epoch 9200\n",
      "Iter: 9200\n",
      "D loss: 0.009634\n",
      "G_loss: -0.167\n",
      "real:\n",
      "[[-1.0849 -1.337  -0.0914]\n",
      " [-0.1529 -0.4496 -0.9445]\n",
      " [ 0.4797  0.8964 -0.1817]\n",
      " [ 0.7581  0.8903  1.2176]]\n",
      "fake:\n",
      "[[  1.3724  22.8281  -5.9907]\n",
      " [  2.5791  21.8618  -6.5676]\n",
      " [  3.319   20.5864  -6.11  ]\n",
      " [  2.66    19.7982  -5.4979]]\n",
      "bond real:\n",
      "[[ -4.7684e-07   2.3838e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3838e+00   0.0000e+00   2.7933e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7933e+00  -2.3842e-07   2.0361e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0361e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.5700e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.5700e+00   0.0000e+00   2.3745e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.3745e+00   0.0000e+00   1.4703e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.4703e+00  -6.1035e-05]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5178]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5178  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.4154]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.4154 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.7300e-09]\n",
      " [ -9.7618e-10]\n",
      " [ -1.2718e-09]\n",
      " [ -2.4752e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0014]\n",
      " [-0.0081]\n",
      " [-0.0115]\n",
      " [-0.0067]]\n",
      "angle loss real:\n",
      "[[ -1.7244e-11]\n",
      " [ -2.7142e-11]\n",
      " [ -3.0573e-11]\n",
      " [ -2.7663e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0014]\n",
      " [-0.0014]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00415418\n",
      "lam2\n",
      "-0.0038849\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  1.3319  22.8315  -6.007 ]\n",
      " [  2.5377  21.8837  -6.4701]\n",
      " [  3.3472  20.5644  -6.1016]\n",
      " [  2.6748  19.8279  -5.3878]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  2.3245  19.342   -4.643 ]\n",
      " [  0.9962  18.848   -5.805 ]\n",
      " [  1.6088  20.6999  -3.2006]\n",
      " [  2.3038  20.6546  -2.8691]]\n",
      "1.36167502403\n",
      "Training epoch 9300\n",
      "Iter: 9300\n",
      "D loss: 0.02844\n",
      "G_loss: 0.4067\n",
      "real:\n",
      "[[-1.1109 -0.8055 -1.0441]\n",
      " [-0.902  -0.3584  0.4189]\n",
      " [ 0.615   0.233   0.7963]\n",
      " [ 1.3978  0.9309 -0.171 ]]\n",
      "fake:\n",
      "[[  3.3655  23.2781  -5.9909]\n",
      " [  4.3924  22.3486  -6.5177]\n",
      " [  5.1423  21.1192  -5.931 ]\n",
      " [  4.3068  20.0092  -5.4204]]\n",
      "bond real:\n",
      "[[ 0.      2.3836  0.      0.    ]\n",
      " [ 2.3836  0.      2.7937  0.    ]\n",
      " [ 0.      2.7937  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[  1.2207e-04   2.1998e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.1998e+00   1.2207e-04   2.3168e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.3168e+00  -6.1035e-05   2.1793e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.1793e+00   6.1035e-05]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [-0.     -0.      0.      0.    ]\n",
      " [-0.     -0.5181  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.4397]\n",
      " [ 0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.4397 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -8.0207e-10]\n",
      " [ -8.0640e-10]\n",
      " [ -1.5175e-09]\n",
      " [ -9.2567e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0005]\n",
      " [-0.006 ]\n",
      " [-0.0087]\n",
      " [-0.0043]]\n",
      "angle loss real:\n",
      "[[ -1.4290e-11]\n",
      " [ -6.4648e-11]\n",
      " [ -2.6950e-11]\n",
      " [ -6.7117e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0002]\n",
      " [-0.0016]\n",
      " [-0.0014]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00253873\n",
      "lam2\n",
      "-0.00383597\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  3.305   23.2823  -5.9715]\n",
      " [  4.4153  22.3331  -6.5418]\n",
      " [  5.0958  21.131   -5.9459]\n",
      " [  4.2875  20.0309  -5.3649]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  3.8058  20.5101  -6.1623]\n",
      " [  1.7642  21.4795  -6.8728]\n",
      " [  3.1611  21.922   -4.1981]\n",
      " [  3.5246  22.495   -4.3661]]\n",
      "1.36951994896\n",
      "Training epoch 9400\n",
      "Iter: 9400\n",
      "D loss: 0.008815\n",
      "G_loss: 0.04161\n",
      "real:\n",
      "[[ 0.7013  0.7208 -1.4006]\n",
      " [-0.6371  0.533  -0.6539]\n",
      " [-0.6176 -0.5374  0.6296]\n",
      " [ 0.5534 -0.7164  1.4249]]\n",
      "fake:\n",
      "[[  1.2472  23.884   -6.871 ]\n",
      " [  2.1274  23.0403  -7.6484]\n",
      " [  3.1071  21.7489  -7.2701]\n",
      " [  2.5147  20.6331  -6.6646]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7945  0.    ]\n",
      " [ 0.      2.7945  0.      2.035 ]\n",
      " [ 0.      0.      2.035   0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   1.9685e+00   0.0000e+00   0.0000e+00]\n",
      " [  1.9685e+00   0.0000e+00   2.7955e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7955e+00  -1.2207e-04   1.7216e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.7216e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [ 0.    -0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.4194]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.4194 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -8.9521e-10]\n",
      " [ -1.7158e-09]\n",
      " [ -1.8405e-09]\n",
      " [ -6.8407e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0003]\n",
      " [-0.0067]\n",
      " [-0.0088]\n",
      " [-0.0085]]\n",
      "angle loss real:\n",
      "[[ -7.5676e-11]\n",
      " [ -7.7116e-11]\n",
      " [ -5.7235e-11]\n",
      " [ -6.4143e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0002]\n",
      " [-0.002 ]\n",
      " [-0.0017]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00328675\n",
      "lam2\n",
      "-0.004116\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  1.2657  23.8905  -6.896 ]\n",
      " [  2.196   23.06    -7.6847]\n",
      " [  3.0924  21.6599  -7.2548]\n",
      " [  2.4429  20.7276  -6.6333]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  2.2021  19.9769  -6.2509]\n",
      " [  0.2075  20.8086  -6.7517]\n",
      " [  2.3409  21.5816  -4.8692]\n",
      " [  2.3454  22.102   -3.9628]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.35983991623\n",
      "Training epoch 9500\n",
      "Iter: 9500\n",
      "D loss: 0.05799\n",
      "G_loss: -0.4755\n",
      "real:\n",
      "[[ 1.0892  0.9928  0.895 ]\n",
      " [ 1.0352 -0.1116 -0.1827]\n",
      " [-0.4597 -0.8131 -0.4405]\n",
      " [-1.6647 -0.0681 -0.2718]]\n",
      "fake:\n",
      "[[  1.3822  26.5716  -6.6769]\n",
      " [  2.504   25.7541  -7.1036]\n",
      " [  3.7218  24.4982  -6.0794]\n",
      " [  2.8426  23.1957  -5.9304]]\n",
      "bond real:\n",
      "[[ 0.      2.3834  0.      0.    ]\n",
      " [ 2.3834  0.      2.7941  0.    ]\n",
      " [ 0.      2.7941  0.      2.0359]\n",
      " [ 0.      0.      2.0359  0.    ]]\n",
      "bond fake:\n",
      "[[  1.2207e-04   2.3821e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3821e+00  -1.2207e-04   3.9326e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.9326e+00   1.2207e-04   2.1116e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.1116e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5181]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5181 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.1721]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.1721 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -4.5532e-10]\n",
      " [ -8.9741e-10]\n",
      " [ -1.3526e-09]\n",
      " [ -1.2291e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0044]\n",
      " [-0.0121]\n",
      " [-0.0396]\n",
      " [-0.0179]]\n",
      "angle loss real:\n",
      "[[ -8.3552e-12]\n",
      " [ -6.9327e-11]\n",
      " [ -9.2214e-11]\n",
      " [ -4.4046e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0005]\n",
      " [-0.002 ]\n",
      " [-0.0016]\n",
      " [-0.0015]]\n",
      "lam1\n",
      "-0.00398978\n",
      "lam2\n",
      "-0.00410199\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  1.3248  26.5279  -6.6543]\n",
      " [  2.5167  25.7143  -7.1399]\n",
      " [  3.7535  24.4443  -6.0154]\n",
      " [  2.9019  23.3007  -5.9129]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  1.7379  21.4525  -5.8425]\n",
      " [  0.3699  22.0519  -6.6086]\n",
      " [  1.7705  22.9445  -3.5638]\n",
      " [  1.5544  23.969   -3.1516]]\n",
      "1.35210704803\n",
      "Training epoch 9600\n",
      "Iter: 9600\n",
      "D loss: 0.03893\n",
      "G_loss: -0.1545\n",
      "real:\n",
      "[[-1.0046 -1.2614  0.6105]\n",
      " [ 0.4616 -0.9094  0.2784]\n",
      " [ 0.704   0.5265 -0.5419]\n",
      " [-0.161   1.6443 -0.3469]]\n",
      "fake:\n",
      "[[  2.6026  24.3034  -7.5573]\n",
      " [  3.773   23.4445  -7.9197]\n",
      " [  4.7025  22.2236  -7.0214]\n",
      " [  3.7507  21.0858  -6.5601]]\n",
      "bond real:\n",
      "[[ -4.7684e-07   2.3845e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3845e+00   0.0000e+00   2.7929e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7929e+00  -2.3842e-07   2.0356e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0356e+00   4.7684e-07]]\n",
      "bond fake:\n",
      "[[ -1.2207e-04   2.3138e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3138e+00   0.0000e+00   3.3555e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.3555e+00   0.0000e+00   2.2921e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.2921e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.518]\n",
      " [-0.    -0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.2925]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.2925 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -4.2970e-10]\n",
      " [ -9.4636e-10]\n",
      " [ -4.6561e-10]\n",
      " [ -1.1895e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0005]\n",
      " [-0.0058]\n",
      " [-0.0118]\n",
      " [-0.0088]]\n",
      "angle loss real:\n",
      "[[ -2.1006e-11]\n",
      " [ -1.4681e-11]\n",
      " [ -4.8248e-11]\n",
      " [ -3.7934e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0002]\n",
      " [-0.0017]\n",
      " [-0.0015]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00272997\n",
      "lam2\n",
      "-0.00376194\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  2.557   24.3112  -7.5902]\n",
      " [  3.6669  23.4711  -8.0341]\n",
      " [  4.7283  22.2105  -6.9967]\n",
      " [  3.8138  21.0777  -6.5429]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  3.8919  20.7271  -7.0557]\n",
      " [  1.6359  21.0601  -7.6387]\n",
      " [  3.8115  22.1505  -5.8829]\n",
      " [  3.6733  22.6213  -4.8718]]\n",
      "1.35378408432\n",
      "Training epoch 9700\n",
      "Iter: 9700\n",
      "D loss: 0.04417\n",
      "G_loss: -1.337\n",
      "real:\n",
      "[[-0.18    0.9991  1.3937]\n",
      " [ 0.6455 -0.1724  0.8192]\n",
      " [ 0.0984 -0.8187 -0.6218]\n",
      " [-0.5639 -0.008  -1.5912]]\n",
      "fake:\n",
      "[[  0.5802  26.7959  -6.7025]\n",
      " [  1.4929  25.8288  -7.0326]\n",
      " [  2.6792  25.208   -5.6218]\n",
      " [  1.9801  23.6972  -5.638 ]]\n",
      "bond real:\n",
      "[[ 0.      2.3829  0.      0.    ]\n",
      " [ 2.3829  0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   1.5357e+00   0.0000e+00   0.0000e+00]\n",
      " [  1.5357e+00   0.0000e+00   3.8956e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.8956e+00   0.0000e+00   2.7408e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.7408e+00   1.2207e-04]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.518 -0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.0698]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.0698 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -7.7484e-11]\n",
      " [ -1.5944e-09]\n",
      " [ -1.0351e-09]\n",
      " [ -2.2097e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0056]\n",
      " [-0.0208]\n",
      " [-0.039 ]\n",
      " [-0.0322]]\n",
      "angle loss real:\n",
      "[[ -2.8458e-11]\n",
      " [ -4.4118e-11]\n",
      " [ -6.5165e-11]\n",
      " [ -3.3607e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0002]\n",
      " [-0.0016]\n",
      " [-0.0015]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00435335\n",
      "lam2\n",
      "-0.00362712\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  0.5732  26.617   -6.7243]\n",
      " [  1.5026  26.0385  -6.9986]\n",
      " [  2.6669  25.1657  -5.6543]\n",
      " [  1.9485  23.5432  -5.685 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  1.3425  23.387   -6.403 ]\n",
      " [ -0.503   23.2421  -7.0039]\n",
      " [  1.599   24.0448  -4.0758]\n",
      " [  1.6103  25.4187  -4.7968]]\n",
      "1.35944700241\n",
      "Training epoch 9800\n",
      "Iter: 9800\n",
      "D loss: 0.02957\n",
      "G_loss: 0.3698\n",
      "real:\n",
      "[[ 0.9948 -1.4043  0.1062]\n",
      " [ 0.0622 -0.493   0.9331]\n",
      " [-0.4365  0.9171  0.1871]\n",
      " [-0.6205  0.9803 -1.2263]]\n",
      "fake:\n",
      "[[  2.9392  26.6116  -6.5276]\n",
      " [  4.2207  26.0851  -6.9425]\n",
      " [  4.9373  25.3282  -5.5809]\n",
      " [  4.3306  23.6555  -5.5125]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3836e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3836e+00   0.0000e+00   2.7938e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7938e+00   0.0000e+00   2.0357e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0357e+00  -4.7684e-07]]\n",
      "bond fake:\n",
      "[[  1.2207e-04   2.0682e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.0682e+00   0.0000e+00   3.3079e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.3079e+00   1.2207e-04   2.6888e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.6888e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5179]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.4607]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.4607 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -5.9174e-09]\n",
      " [ -1.7522e-09]\n",
      " [ -1.1613e-09]\n",
      " [ -1.4186e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0022]\n",
      " [-0.0156]\n",
      " [-0.0279]\n",
      " [-0.0186]]\n",
      "angle loss real:\n",
      "[[ -9.9091e-11]\n",
      " [ -3.2546e-11]\n",
      " [ -4.3609e-11]\n",
      " [ -2.2124e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0001]\n",
      " [-0.0017]\n",
      " [-0.0019]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.005085\n",
      "lam2\n",
      "-0.00417573\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  2.9642  26.6574  -6.5843]\n",
      " [  4.2088  26.1096  -6.9518]\n",
      " [  4.9395  25.3269  -5.6399]\n",
      " [  4.2797  23.6075  -5.5271]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  4.0303  24.201   -7.0544]\n",
      " [  2.0354  23.82    -7.5902]\n",
      " [  3.689   25.3841  -5.1483]\n",
      " [  4.2266  25.6899  -5.4867]]\n",
      "1.35034704208\n",
      "Training epoch 9900\n",
      "Iter: 9900\n",
      "D loss: 0.01289\n",
      "G_loss: -0.07935\n",
      "real:\n",
      "[[-0.6468  1.5488 -0.3948]\n",
      " [ 0.6677  0.8184 -0.0448]\n",
      " [ 0.5139 -0.7661  0.4643]\n",
      " [-0.5347 -1.6011 -0.0247]]\n",
      "fake:\n",
      "[[ -1.57    23.782   -6.6563]\n",
      " [ -0.2845  22.9449  -6.9114]\n",
      " [  0.8342  21.7671  -6.1918]\n",
      " [ -0.0963  20.8145  -5.5292]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7938  0.    ]\n",
      " [ 0.      2.7938  0.      2.0362]\n",
      " [ 0.      0.      2.0362  0.    ]]\n",
      "bond fake:\n",
      "[[  1.2207e-04   2.5459e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.5459e+00   0.0000e+00   3.2951e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.2951e+00   0.0000e+00   2.0643e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0643e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5178]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5178 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.      0.    ]\n",
      " [ 0.      0.     -0.     -0.1934]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [ 0.     -0.1934 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.9595e-09]\n",
      " [ -1.1100e-09]\n",
      " [ -1.7169e-09]\n",
      " [ -1.3768e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0015]\n",
      " [-0.0089]\n",
      " [-0.0131]\n",
      " [-0.0144]]\n",
      "angle loss real:\n",
      "[[ -7.9659e-12]\n",
      " [ -9.2464e-11]\n",
      " [ -4.0897e-11]\n",
      " [ -1.9180e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0004]\n",
      " [-0.0017]\n",
      " [-0.0015]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00421812\n",
      "lam2\n",
      "-0.00400711\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ -1.6007  23.7319  -6.5841]\n",
      " [ -0.2885  22.9053  -7.0341]\n",
      " [  0.8418  21.7349  -6.2285]\n",
      " [ -0.1207  20.7996  -5.5605]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  0.2668  21.1476  -7.656 ]\n",
      " [ -2.1274  20.9947  -7.8264]\n",
      " [ -0.3631  22.1515  -5.555 ]\n",
      " [  0.0348  23.1608  -5.67  ]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.36097311974\n",
      "Training epoch 10000\n",
      "Iter: 10000\n",
      "D loss: 0.1091\n",
      "G_loss: -0.7197\n",
      "real:\n",
      "[[ 0.9213 -0.4787  1.3766]\n",
      " [ 0.0905 -1.0342  0.1997]\n",
      " [-0.7543  0.0936 -0.6992]\n",
      " [-0.2575  1.4192 -0.8772]]\n",
      "fake:\n",
      "[[ -1.2788  24.0731  -7.4668]\n",
      " [  0.3597  23.2939  -7.8425]\n",
      " [  0.8531  22.4659  -6.7641]\n",
      " [ -0.0808  21.1407  -6.3287]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3838e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3838e+00  -2.3842e-07   2.7936e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7936e+00   0.0000e+00   2.0360e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0360e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[  1.2207e-04   3.3952e+00   0.0000e+00   0.0000e+00]\n",
      " [  3.3952e+00   0.0000e+00   2.2955e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.2955e+00   0.0000e+00   3.1627e+00]\n",
      " [  0.0000e+00   0.0000e+00   3.1627e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.     0.     0.    -0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [-0.    -0.518  0.     0.   ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.3768]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.3768 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.0528e-09]\n",
      " [ -8.0441e-10]\n",
      " [ -8.4328e-10]\n",
      " [ -1.2702e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0051]\n",
      " [-0.0101]\n",
      " [-0.0126]\n",
      " [-0.0073]]\n",
      "angle loss real:\n",
      "[[ -5.6821e-11]\n",
      " [ -1.1001e-10]\n",
      " [ -2.5936e-11]\n",
      " [ -7.4774e-11]]\n",
      "angle loss fake:\n",
      "[[ -1.9247e-05]\n",
      " [ -1.4846e-03]\n",
      " [ -1.2569e-03]\n",
      " [ -1.2015e-03]]\n",
      "lam1\n",
      "-0.00235381\n",
      "lam2\n",
      "-0.00369185\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ -1.2602  24.1232  -7.5177]\n",
      " [  0.2924  23.2823  -7.8617]\n",
      " [  0.8759  22.4014  -6.756 ]\n",
      " [ -0.1482  21.1734  -6.3528]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ -0.4667  19.8723  -5.7224]\n",
      " [ -1.4733  21.0145  -7.7664]\n",
      " [  0.1077  21.882   -5.1982]\n",
      " [  0.1412  22.3113  -4.036 ]]\n",
      "1.34660100937\n",
      "Training epoch 10100\n",
      "Iter: 10100\n",
      "D loss: 0.01981\n",
      "G_loss: 0.2231\n",
      "real:\n",
      "[[ 0.1668 -0.2618  1.6961]\n",
      " [-0.8798 -0.1505  0.5664]\n",
      " [-0.3063  0.3611 -0.9178]\n",
      " [ 1.0193  0.0512 -1.3447]]\n",
      "fake:\n",
      "[[ -0.7502  24.5791  -7.1268]\n",
      " [  0.4304  23.8349  -7.2734]\n",
      " [  1.5202  23.0754  -5.9551]\n",
      " [  1.1211  21.8218  -5.778 ]]\n",
      "bond real:\n",
      "[[ 0.      2.3843  0.      0.    ]\n",
      " [ 2.3843  0.      2.7926  0.    ]\n",
      " [ 0.      2.7926  0.      2.036 ]\n",
      " [ 0.      0.      2.036   0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      1.7508  0.      0.    ]\n",
      " [ 1.7508  0.      3.6837  0.    ]\n",
      " [ 0.      3.6837  0.      1.8119]\n",
      " [ 0.      0.      1.8119  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.2547]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.2547 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -9.3415e-10]\n",
      " [ -4.5511e-10]\n",
      " [ -7.8278e-10]\n",
      " [ -1.1355e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0018]\n",
      " [-0.0065]\n",
      " [-0.0118]\n",
      " [-0.0082]]\n",
      "angle loss real:\n",
      "[[ -2.7506e-11]\n",
      " [ -5.4345e-11]\n",
      " [ -6.5800e-11]\n",
      " [ -3.5211e-11]]\n",
      "angle loss fake:\n",
      "[[ -9.5149e-05]\n",
      " [ -1.8668e-03]\n",
      " [ -1.5261e-03]\n",
      " [ -1.3001e-03]]\n",
      "lam1\n",
      "-0.00314438\n",
      "lam2\n",
      "-0.0040245\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ -0.6359  24.5553  -7.0039]\n",
      " [  0.503   23.8137  -7.2819]\n",
      " [  1.55    23.1436  -5.9546]\n",
      " [  1.1752  21.852   -5.8363]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  0.3952  22.4272  -5.8998]\n",
      " [ -0.6528  22.4332  -7.7757]\n",
      " [ -0.1335  23.6898  -5.2461]\n",
      " [  1.324   24.2138  -5.1555]]\n",
      "1.35647892952\n",
      "Training epoch 10200\n",
      "Iter: 10200\n",
      "D loss: 0.009282\n",
      "G_loss: -0.08093\n",
      "real:\n",
      "[[ 1.0899  1.238   0.5026]\n",
      " [-0.4027  0.843   0.4947]\n",
      " [-0.8018 -0.4999 -0.4168]\n",
      " [ 0.1147 -1.5811 -0.5805]]\n",
      "fake:\n",
      "[[  0.4532  24.6453  -6.0996]\n",
      " [  1.4897  24.0856  -6.4009]\n",
      " [  2.7686  23.5939  -5.1475]\n",
      " [  2.4958  21.7981  -4.7674]]\n",
      "bond real:\n",
      "[[ 0.      2.3841  0.      0.    ]\n",
      " [ 2.3841  0.      2.7938  0.    ]\n",
      " [ 0.      2.7938  0.      2.0361]\n",
      " [ 0.      0.      2.0361  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   1.3755e+00   0.0000e+00   0.0000e+00]\n",
      " [  1.3755e+00  -1.2207e-04   3.5068e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.5068e+00   0.0000e+00   3.2925e+00]\n",
      " [  0.0000e+00   0.0000e+00   3.2925e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5179 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.2461]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.2461 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.4236e-09]\n",
      " [ -1.9644e-09]\n",
      " [ -2.8911e-09]\n",
      " [ -1.3289e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0123]\n",
      " [-0.0165]\n",
      " [-0.0251]\n",
      " [-0.019 ]]\n",
      "angle loss real:\n",
      "[[ -1.3558e-11]\n",
      " [ -5.9150e-11]\n",
      " [ -4.5879e-11]\n",
      " [ -4.5312e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0001]\n",
      " [-0.0019]\n",
      " [-0.0015]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00530033\n",
      "lam2\n",
      "-0.00392049\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  0.4933  24.6342  -6.0797]\n",
      " [  1.4857  24.0786  -6.3805]\n",
      " [  2.7733  23.516   -5.1873]\n",
      " [  2.4947  21.753   -4.7652]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  2.6387  22.7183  -6.2672]\n",
      " [  0.1078  22.3982  -7.0016]\n",
      " [  1.5244  23.693   -4.9491]\n",
      " [  3.0091  24.307   -5.1834]]\n",
      "1.34998703003\n",
      "Training epoch 10300\n",
      "Iter: 10300\n",
      "D loss: 0.003747\n",
      "G_loss: 0.2191\n",
      "real:\n",
      "[[ 0.9026  1.468   0.0574]\n",
      " [-0.3147  0.7483  0.6772]\n",
      " [-0.7739 -0.6815 -0.0565]\n",
      " [ 0.1859 -1.5347 -0.6781]]\n",
      "fake:\n",
      "[[ -0.3287  23.091   -6.3361]\n",
      " [  0.9259  22.203   -6.6197]\n",
      " [  2.1453  21.6837  -5.9805]\n",
      " [  1.6989  20.6419  -5.1994]]\n",
      "bond real:\n",
      "[[ 0.      2.3836  0.      0.    ]\n",
      " [ 2.3836  0.      2.7941  0.    ]\n",
      " [ 0.      2.7941  0.      2.0352]\n",
      " [ 0.      0.      2.0352  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.3980e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3980e+00   1.2207e-04   2.1155e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.1155e+00   6.1035e-05   1.8736e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.8736e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5178]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5178 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.2162]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.2162 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.5092e-10]\n",
      " [ -5.5771e-10]\n",
      " [ -1.2945e-09]\n",
      " [ -8.9185e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0013]\n",
      " [-0.0054]\n",
      " [-0.0098]\n",
      " [-0.0091]]\n",
      "angle loss real:\n",
      "[[ -4.4602e-12]\n",
      " [ -7.8027e-11]\n",
      " [ -4.3260e-11]\n",
      " [ -5.7847e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0004]\n",
      " [-0.0018]\n",
      " [-0.0015]\n",
      " [-0.0012]]\n",
      "lam1\n",
      "-0.00407176\n",
      "lam2\n",
      "-0.00415864\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ -0.3571  23.2534  -6.2818]\n",
      " [  0.9467  22.2494  -6.5895]\n",
      " [  2.1627  21.7149  -6.0227]\n",
      " [  1.6358  20.6412  -5.1653]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  1.9714  20.2454  -5.8636]\n",
      " [ -0.7311  19.4847  -6.4698]\n",
      " [  1.226   21.0742  -4.8294]\n",
      " [  2.7818  21.3755  -4.6369]]\n",
      "1.34625911713\n",
      "Training epoch 10400\n",
      "Iter: 10400\n",
      "D loss: 0.1199\n",
      "G_loss: 0.811\n",
      "real:\n",
      "[[ 1.6857 -0.3609 -0.0336]\n",
      " [ 0.6038  0.5204 -0.6944]\n",
      " [-0.9783  0.1734 -0.2819]\n",
      " [-1.3112 -0.3329  1.0098]]\n",
      "fake:\n",
      "[[  0.5881  23.9767  -6.2488]\n",
      " [  1.6869  22.9668  -6.372 ]\n",
      " [  3.0388  22.1306  -6.0738]\n",
      " [  2.5681  21.301   -5.3809]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.035 ]\n",
      " [ 0.      0.      2.035   0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.376   0.      0.    ]\n",
      " [ 2.376   0.      2.4743  0.    ]\n",
      " [ 0.      2.4743  0.      1.2878]\n",
      " [ 0.      0.      1.2878  0.    ]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5179]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5179  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.     0.    -0.    -0.   ]\n",
      " [ 0.     0.    -0.    -0.155]\n",
      " [-0.    -0.     0.    -0.   ]\n",
      " [-0.    -0.155 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -2.7527e-09]\n",
      " [ -4.3240e-09]\n",
      " [ -2.1955e-09]\n",
      " [ -1.1654e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0017]\n",
      " [-0.0102]\n",
      " [-0.017 ]\n",
      " [-0.0219]]\n",
      "angle loss real:\n",
      "[[ -9.0580e-14]\n",
      " [ -6.9126e-11]\n",
      " [ -8.5144e-11]\n",
      " [ -2.8264e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0007]\n",
      " [-0.0015]\n",
      " [-0.0015]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.0059091\n",
      "lam2\n",
      "-0.00388987\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  0.5545  24.0222  -6.1281]\n",
      " [  1.671   22.9161  -6.3717]\n",
      " [  3.0625  22.2423  -6.04  ]\n",
      " [  2.5623  21.3075  -5.3669]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  3.7624  22.0524  -7.2572]\n",
      " [  0.6319  21.5978  -7.3663]\n",
      " [  2.5484  22.33    -5.1254]\n",
      " [  3.9727  23.2489  -5.7008]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.36252593994\n",
      "Training epoch 10500\n",
      "Iter: 10500\n",
      "D loss: 0.02355\n",
      "G_loss: 0.2679\n",
      "real:\n",
      "[[-1.426  -0.6172  0.7474]\n",
      " [-0.9198  0.47   -0.225 ]\n",
      " [ 0.7394  0.6341 -0.3433]\n",
      " [ 1.6065 -0.4869 -0.1791]]\n",
      "fake:\n",
      "[[ -0.8222  23.97    -6.812 ]\n",
      " [  0.3569  22.8251  -6.9645]\n",
      " [  1.9688  22.0489  -6.5587]\n",
      " [  1.3912  21.0511  -5.8197]]\n",
      "bond real:\n",
      "[[ 0.      2.3844  0.      0.    ]\n",
      " [ 2.3844  0.      2.7934  0.    ]\n",
      " [ 0.      2.7934  0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.5432e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.5432e+00  -1.2207e-04   3.4552e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.4552e+00   0.0000e+00   1.6507e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.6507e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.5181]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.5181 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.1239]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.1239 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.2680e-10]\n",
      " [ -4.4917e-10]\n",
      " [ -1.2039e-09]\n",
      " [ -7.5241e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0009]\n",
      " [-0.0083]\n",
      " [-0.0119]\n",
      " [-0.0153]]\n",
      "angle loss real:\n",
      "[[ -7.1224e-12]\n",
      " [ -1.1719e-10]\n",
      " [ -4.0779e-11]\n",
      " [ -3.8797e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0007]\n",
      " [-0.0018]\n",
      " [-0.0014]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00267813\n",
      "lam2\n",
      "-0.00376491\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ -0.8205  23.8735  -6.824 ]\n",
      " [  0.2806  22.8516  -6.9852]\n",
      " [  1.9342  22.0629  -6.5847]\n",
      " [  1.3826  21.1038  -5.7294]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  1.6236  20.6879  -6.6743]\n",
      " [ -1.4515  20.6422  -7.2892]\n",
      " [ -0.117   21.8477  -4.7992]\n",
      " [  1.6386  22.9798  -5.437 ]]\n",
      "1.35357308388\n",
      "Training epoch 10600\n",
      "Iter: 10600\n",
      "D loss: 0.02158\n",
      "G_loss: 0.206\n",
      "real:\n",
      "[[ 0.6094 -0.228   1.5968]\n",
      " [ 0.2704 -0.9796  0.2914]\n",
      " [-0.5432 -0.0985 -0.8728]\n",
      " [-0.3365  1.306  -1.0153]]\n",
      "fake:\n",
      "[[ -3.6179  23.9035  -4.3052]\n",
      " [ -2.4106  23.0109  -4.5266]\n",
      " [ -0.9234  22.5335  -4.0629]\n",
      " [ -1.1223  21.5919  -3.2376]]\n",
      "bond real:\n",
      "[[ 0.      2.3848  0.      0.    ]\n",
      " [ 2.3848  0.      2.7936  0.    ]\n",
      " [ 0.      2.7936  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.5150e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.5150e+00   1.2207e-04   2.4788e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.4788e+00   0.0000e+00   1.6747e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.6747e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5181]\n",
      " [ 0.      0.      0.      0.    ]\n",
      " [-0.     -0.5181  0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.     -0.    ]\n",
      " [ 0.      0.     -0.     -0.2618]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [-0.     -0.2618 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -4.2415e-09]\n",
      " [ -1.7025e-09]\n",
      " [ -1.8651e-09]\n",
      " [ -5.9189e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0004]\n",
      " [-0.0049]\n",
      " [-0.0069]\n",
      " [-0.0039]]\n",
      "angle loss real:\n",
      "[[ -7.0841e-11]\n",
      " [ -9.8028e-11]\n",
      " [ -4.3003e-11]\n",
      " [ -2.5367e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0005]\n",
      " [-0.002 ]\n",
      " [-0.0016]\n",
      " [-0.0013]]\n",
      "lam1\n",
      "-0.00330945\n",
      "lam2\n",
      "-0.00406607\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ -3.6079  23.9439  -4.3244]\n",
      " [ -2.4059  22.9481  -4.5289]\n",
      " [ -0.9673  22.5306  -4.1104]\n",
      " [ -1.1369  21.5724  -3.2189]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ -0.0635  21.1049  -4.361 ]\n",
      " [ -3.4307  20.808   -4.7531]\n",
      " [ -2.2723  21.7991  -2.873 ]\n",
      " [ -0.7128  22.697   -2.9709]]\n",
      "1.37429285049\n",
      "Training epoch 10700\n",
      "Iter: 10700\n",
      "D loss: 0.03851\n",
      "G_loss: 0.2263\n",
      "real:\n",
      "[[ 1.6072  0.5636 -0.2692]\n",
      " [ 0.6009  0.2045  0.8454]\n",
      " [-0.9669 -0.096   0.35  ]\n",
      " [-1.2411 -0.672  -0.9262]]\n",
      "fake:\n",
      "[[ -2.6361  24.1202  -5.4287]\n",
      " [ -1.4931  23.3787  -5.9075]\n",
      " [  0.1879  23.2047  -5.5728]\n",
      " [ -0.3467  22.023   -4.8858]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7943  0.    ]\n",
      " [ 0.      2.7943  0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[  1.2207e-04   1.9929e+00   0.0000e+00   0.0000e+00]\n",
      " [  1.9929e+00   0.0000e+00   3.1001e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.1001e+00   1.2207e-04   1.7413e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.7413e+00   0.0000e+00]]\n",
      "angles real computed\n",
      "[[ 0.      0.      0.     -0.    ]\n",
      " [ 0.      0.      0.     -0.5183]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5183 -0.      0.    ]]\n",
      "angles fake:\n",
      "[[ 0.      0.     -0.      0.    ]\n",
      " [ 0.      0.     -0.      0.1232]\n",
      " [-0.     -0.      0.     -0.    ]\n",
      " [ 0.      0.1232 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.2590e-09]\n",
      " [ -2.7504e-10]\n",
      " [ -8.1785e-10]\n",
      " [ -7.3565e-10]]\n",
      "bond loss fake:\n",
      "[[-0.0004]\n",
      " [-0.0025]\n",
      " [-0.0051]\n",
      " [-0.0043]]\n",
      "angle loss real:\n",
      "[[ -7.8787e-12]\n",
      " [ -9.5701e-11]\n",
      " [ -4.9513e-11]\n",
      " [ -6.1417e-11]]\n",
      "angle loss fake:\n",
      "[[-0.0012]\n",
      " [-0.0016]\n",
      " [-0.0019]\n",
      " [-0.0014]]\n",
      "lam1\n",
      "-0.00181422\n",
      "lam2\n",
      "-0.00394712\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ -2.7087  24.1155  -5.5256]\n",
      " [ -1.5424  23.3412  -5.8817]\n",
      " [  0.139   23.2429  -5.6253]\n",
      " [ -0.2311  22.0974  -4.8604]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  0.8907  21.7234  -5.6746]\n",
      " [ -1.5505  22.2212  -6.3852]\n",
      " [ -1.3435  22.535   -4.2031]\n",
      " [  0.5328  23.1621  -4.2576]]\n"
     ]
    }
   ],
   "source": [
    "every = 100\n",
    "train_dataset = features[:64*12]\n",
    "n_train = len(train_dataset)\n",
    "\n",
    "for it in range(1000000):\n",
    "    a = time.time()\n",
    "    random.shuffle(train_dataset)\n",
    "    \n",
    "    batch_sched = list(range(0, n_train+1,S))\n",
    "    for j in range(0, len(batch_sched)-1):\n",
    "        start = batch_sched[j]\n",
    "        stop = batch_sched[j+1]\n",
    "        \n",
    "        for _ in range(5):\n",
    "            feed_dict = construct_feed_dict(train_dataset, start, stop)\n",
    "\n",
    "            _, D_loss_curr, _ = sess.run(\n",
    "                [D_solver, D_loss, clip_D], feed_dict=feed_dict)\n",
    "        \n",
    "        feed_dict = construct_feed_dict(train_dataset, start, stop)\n",
    "\n",
    "        _, G_loss_curr = sess.run([G_solver, G_loss], feed_dict=feed_dict)\n",
    "        \n",
    "        d_losses.append(D_loss_curr)\n",
    "        g_losses.append(G_loss_curr)\n",
    "    \n",
    "    if it % every == 0:\n",
    "\n",
    "        print(time.time()-a)\n",
    "        print(\"Training epoch %d\" %it)\n",
    "                \n",
    "        print('Iter: {}'.format(it))\n",
    "        print('D loss: {:.4}'. format(D_loss_curr))\n",
    "        print('G_loss: {:.4}'.format(G_loss_curr))\n",
    "        feed_dict = construct_feed_dict(features, 0, S, shuffle_inds=False, keep_prob_val=1.)\n",
    "\n",
    "        print(\"real:\")\n",
    "        print(feed_dict[mol_xyz][0][:4])\n",
    "        print(\"fake:\")\n",
    "        print(sess.run(G_sample, feed_dict=feed_dict)[0][:4])\n",
    "        \n",
    "        \n",
    "        print(\"bond real:\")\n",
    "        print(sess.run(bond_dist_real, feed_dict=feed_dict)[0][:4,:4])\n",
    "        #print(sess.run(computed_dist_real, feed_dict=feed_dict)[0][:4])\n",
    "\n",
    "        #print(feed_dict[bond_dist_mat][0][:4])\n",
    "\n",
    "\n",
    "        print(\"bond fake:\")\n",
    "        print(sess.run(bond_dist_fake, feed_dict=feed_dict)[0][:4,:4])\n",
    "    \n",
    "        #print(\"angles real:\")\n",
    "        #print(feed_dict[angle_tensor][0][2,:4,:4])\n",
    "        print(\"angles real computed\")\n",
    "        \n",
    "        print(sess.run(angles_gen_real, feed_dict=feed_dict)[0][2,:4,:4])\n",
    "        print(\"angles fake:\")\n",
    "        print(sess.run(angles_gen_fake, feed_dict=feed_dict)[0][2,:4,:4])\n",
    "        \n",
    "        print(\"bond loss real:\")\n",
    "        print(sess.run(wrong_bond_real, feed_dict=feed_dict)[:4])\n",
    "        print(\"bond loss fake:\")\n",
    "        print(sess.run(wrong_bond_fake, feed_dict=feed_dict))[:4] \n",
    "\n",
    "        print(\"angle loss real:\")\n",
    "        print(sess.run(wrong_angle_real, feed_dict=feed_dict)[:4])\n",
    "        print(\"angle loss fake:\")\n",
    "        print(sess.run(wrong_angle_fake, feed_dict=feed_dict)[:4])\n",
    "\n",
    "        print(\"lam1\")\n",
    "        print(sess.run(lam1, feed_dict=feed_dict))\n",
    "        print(\"lam2\")\n",
    "        print(sess.run(lam2, feed_dict=feed_dict))\n",
    "        \n",
    "        print(\"\\n\\n\\n\")\n",
    "        \n",
    "        generate_molecule(features[0][0], sess.run(G_sample, feed_dict=feed_dict)[0], \"/home/evan/Documents/deep_docking/dcgan_pg/DCGAN-tensorflow/generated_mols/%s_test%d.mol\" %(features[0][0].split(\".\")[0].split(\"/\")[-1], it))\n",
    "        \n",
    "        feed_dict = construct_feed_dict(features, len(features)-S, len(features), shuffle_inds=False, keep_prob_val=1.)\n",
    "        generate_molecule(features[-1][0], sess.run(G_sample, feed_dict=feed_dict)[0], \"/home/evan/Documents/deep_docking/dcgan_pg/DCGAN-tensorflow/generated_mols/%s_test%d.mol\" %(features[-1][0].split(\".\")[0].split(\"/\")[-1], it))\n",
    "\n",
    "        \n",
    "        \n",
    "\n",
    "        #print(\"output_i\")\n",
    "        #print(sess.run(G_sample_output_i, feed_dict=feed_dict))\n",
    "        #print(sess.run(G_sample, feed_dict=feed_dict))\n",
    "\n",
    "    #random.shuffle(train_dataset)\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 981,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([[-0.6222,  3.1759, -1.7272],\n",
       "       [-2.3206,  3.5   , -1.361 ],\n",
       "       [-3.3241,  4.8481, -1.2788],\n",
       "       [-3.1506,  5.661 , -0.1399],\n",
       "       [ 3.7804,  1.2327, -2.3614],\n",
       "       [ 4.117 ,  1.536 , -2.2268],\n",
       "       [ 3.8312,  1.4693, -2.2949],\n",
       "       [ 3.9703,  1.5608, -2.1931],\n",
       "       [ 3.6365,  1.1914, -2.3312],\n",
       "       [ 4.0506,  1.8041, -1.9465],\n",
       "       [ 3.7155,  1.3008, -2.2993],\n",
       "       [ 4.0951,  1.5755, -2.1624]], dtype=float32)"
      ]
     },
     "execution_count": 981,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "feed_dict = construct_feed_dict(features, 0, S, shuffle_inds=False)\n",
    "\n",
    "sess.run(G_sample, feed_dict=feed_dict)[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 982,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
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       "         [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0],\n",
       "         [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0],\n",
       "         [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0],\n",
       "         [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0],\n",
       "         [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0],\n",
       "         [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
       "          0, 0, 0, 0, 0, 0, 0, 0, 0]], dtype=uint8)))"
      ]
     },
     "execution_count": 982,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "features[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 955,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 1.2995 -3.2777 -0.0282]\n",
      " [ 2.0037 -2.1657 -0.705 ]\n",
      " [ 1.5421 -1.8185 -1.3216]\n",
      " [-0.0418 -1.6029  0.2904]]\n"
     ]
    }
   ],
   "source": [
    "feed_dict = construct_feed_dict(features, len(features)-S, len(features), shuffle_inds=False)\n",
    "generate_molecule(features[-1][0], sess.run(G_sample, feed_dict=feed_dict)[0], \"/home/evan/Documents/deep_docking/dcgan_pg/DCGAN-tensorflow/generated_mols/%s_test%d.mol\" %(features[-1][0].split(\".\")[0].split(\"/\")[-1], it))\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "np.min(results[0])\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "np.where(features[0][1][:,:,:,:-1] == 1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 886,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'\\ndef discriminator(W_list, b_list, h_list, L_list, n_layers, mols):\\n    mols = tf.add(mols, mol_noise)\\n    with tf.device(\\'/gpu:0\\'):\\n        for layer_idx in range(n_layers):\\n            h_list.append(tf.nn.dropout(adjacency_conv_layer(h_list[layer_idx], W_list[layer_idx],\\n                                             b_list[layer_idx], adj_list[layer_idx], \\n                                             clades_list[layer_idx],\\n                                             L_list[layer_idx], L_list[layer_idx+1],\\n                                             layer_idx, S, B_list[layer_idx]), keep_prob))\\n        h_final = h_list[-1]\\n        dist_matrix = tf.concat([tf.reshape(compute_distance_matrix(tf.reshape(mol, [B, 3])), (1, B, B)) for mol in tf.split(mols, S, axis=0)], axis=0)\\n        print(\"dist_matrix\")\\n        print(dist_matrix)\\n        #dist_matrix = compute_distance_matrix(mol)\\n        bond_dist_gen = tf.multiply(dist_matrix, adj_matrix)\\n        wrong_bond_loss = tf.divide(tf.reshape(tf.multiply(tf.reduce_sum(tf.square(tf.subtract(bond_dist_mat, bond_dist_gen)), axis=[1,2]), lam1), (S,1)), n_bonds)\\n        print(\"wrong_bond_loss\")\\n        print(wrong_bond_loss)\\n\\n        angles = []\\n        for i in range(0, B):\\n            for j in range(0, B):\\n                ij = mols[:, i,:] - mols[:,j,:]\\n                ij = ij / tf.sqrt(tf.reduce_sum(tf.square(ij), 1, keep_dims=True))\\n                #ij shape should be (S, 3)\\n               # print(\"ij\")\\n                #print(ij)\\n                for k in range(0,B):\\n                    ik = mols[:,i,:] - mols[:,k,:]\\n                    ik = ik / tf.sqrt(tf.reduce_sum(tf.square(ik), 1, keep_dims=True))\\n\\n                    #ik shape should be (S, 3)\\n                    #if i == 0 and j == 0 and k == 0: \\n                    #   print(\"ik\")\\n                     #   print(ik)\\n                        \\n                    dp = tf.reduce_sum(tf.multiply(ij, ik), axis=1, keep_dims=True)\\n                    #dp shape should be (S,1)\\n                    #if i ==0 and j ==0 and k==0:\\n                    #    print(\"dp\")\\n                    #    print(dp)\\n                    if i == j or i == k or j == k:\\n                        angle = tf.Variable(tf.constant(np.zeros([4,1]).astype(np.float32)))\\n                    else:\\n                        angle = tf.acos(tf.clip_by_value(tf.reduce_sum(tf.multiply(ij, ik), axis=1, keep_dims=True), -1.0, 1.0))\\n                    #if i ==0 and j==0 and k==0:\\n                        #print(\"angle\")\\n                        #print(angle)\\n                    angles.append(angle)\\n        angles_gen = tf.reshape(tf.concat(angles, axis=1), [S, B, B, B])\\n        angles_gen = tf.multiply(angles_gen, angle_tuples)\\n        wrong_angles_loss = tf.divide(tf.reshape(tf.multiply(tf.reduce_sum(tf.square(tf.subtract(angle_tensor, angles_gen)), axis=[1,2,3]), lam2), (S,1)), n_angles)\\n                \\n        feat_i = tf.reshape(h_final, (S, B, 1, L_list[n_layers]))\\n        feat_i = tf.tile(feat_i, [1, 1, B, 1])\\n        \\n        feat_j = tf.reshape(h_final, (S, B, 1, L_list[n_layers]))\\n        feat_j = tf.transpose(feat_j, perm=[0, 2, 1, 3])\\n        feat_j = tf.tile(feat_j, [1, B, 1, 1])\\n        \\n        d_h1 = tf.concat([tf.reshape(dist_matrix, [S, B, B, 1]), feat_i, feat_j], axis=3)\\n        d_h1 = tf.reshape(d_h1, [S, B, B*(L_list[n_layers]*2+1)])\\n        d_h2 = leaky_relu(tf.matmul(d_h1, d_w1) + d_b1)\\n        d_h2 = tf.divide(tf.reduce_sum(tf.matmul(d_h2, d_w2) + d_b2, axis=1), n_bonds)#, axis=1\\n        print(\"d_h2\")\\n        print(d_h2)\\n        \\n    \\n    return(wrong_bond_loss + wrong_angles_loss + d_h2, bond_dist_gen, angles_gen, wrong_bond_loss, wrong_angles_loss)\\n'"
      ]
     },
     "execution_count": 886,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "\"\"\"\n",
    "def discriminator(W_list, b_list, h_list, L_list, n_layers, mols):\n",
    "    mols = tf.add(mols, mol_noise)\n",
    "    with tf.device('/gpu:0'):\n",
    "        for layer_idx in range(n_layers):\n",
    "            h_list.append(tf.nn.dropout(adjacency_conv_layer(h_list[layer_idx], W_list[layer_idx],\n",
    "                                             b_list[layer_idx], adj_list[layer_idx], \n",
    "                                             clades_list[layer_idx],\n",
    "                                             L_list[layer_idx], L_list[layer_idx+1],\n",
    "                                             layer_idx, S, B_list[layer_idx]), keep_prob))\n",
    "        h_final = h_list[-1]\n",
    "        dist_matrix = tf.concat([tf.reshape(compute_distance_matrix(tf.reshape(mol, [B, 3])), (1, B, B)) for mol in tf.split(mols, S, axis=0)], axis=0)\n",
    "        print(\"dist_matrix\")\n",
    "        print(dist_matrix)\n",
    "        #dist_matrix = compute_distance_matrix(mol)\n",
    "        bond_dist_gen = tf.multiply(dist_matrix, adj_matrix)\n",
    "        wrong_bond_loss = tf.divide(tf.reshape(tf.multiply(tf.reduce_sum(tf.square(tf.subtract(bond_dist_mat, bond_dist_gen)), axis=[1,2]), lam1), (S,1)), n_bonds)\n",
    "        print(\"wrong_bond_loss\")\n",
    "        print(wrong_bond_loss)\n",
    "\n",
    "        angles = []\n",
    "        for i in range(0, B):\n",
    "            for j in range(0, B):\n",
    "                ij = mols[:, i,:] - mols[:,j,:]\n",
    "                ij = ij / tf.sqrt(tf.reduce_sum(tf.square(ij), 1, keep_dims=True))\n",
    "                #ij shape should be (S, 3)\n",
    "               # print(\"ij\")\n",
    "                #print(ij)\n",
    "                for k in range(0,B):\n",
    "                    ik = mols[:,i,:] - mols[:,k,:]\n",
    "                    ik = ik / tf.sqrt(tf.reduce_sum(tf.square(ik), 1, keep_dims=True))\n",
    "\n",
    "                    #ik shape should be (S, 3)\n",
    "                    #if i == 0 and j == 0 and k == 0: \n",
    "                    #   print(\"ik\")\n",
    "                     #   print(ik)\n",
    "                        \n",
    "                    dp = tf.reduce_sum(tf.multiply(ij, ik), axis=1, keep_dims=True)\n",
    "                    #dp shape should be (S,1)\n",
    "                    #if i ==0 and j ==0 and k==0:\n",
    "                    #    print(\"dp\")\n",
    "                    #    print(dp)\n",
    "                    if i == j or i == k or j == k:\n",
    "                        angle = tf.Variable(tf.constant(np.zeros([4,1]).astype(np.float32)))\n",
    "                    else:\n",
    "                        angle = tf.acos(tf.clip_by_value(tf.reduce_sum(tf.multiply(ij, ik), axis=1, keep_dims=True), -1.0, 1.0))\n",
    "                    #if i ==0 and j==0 and k==0:\n",
    "                        #print(\"angle\")\n",
    "                        #print(angle)\n",
    "                    angles.append(angle)\n",
    "        angles_gen = tf.reshape(tf.concat(angles, axis=1), [S, B, B, B])\n",
    "        angles_gen = tf.multiply(angles_gen, angle_tuples)\n",
    "        wrong_angles_loss = tf.divide(tf.reshape(tf.multiply(tf.reduce_sum(tf.square(tf.subtract(angle_tensor, angles_gen)), axis=[1,2,3]), lam2), (S,1)), n_angles)\n",
    "                \n",
    "        feat_i = tf.reshape(h_final, (S, B, 1, L_list[n_layers]))\n",
    "        feat_i = tf.tile(feat_i, [1, 1, B, 1])\n",
    "        \n",
    "        feat_j = tf.reshape(h_final, (S, B, 1, L_list[n_layers]))\n",
    "        feat_j = tf.transpose(feat_j, perm=[0, 2, 1, 3])\n",
    "        feat_j = tf.tile(feat_j, [1, B, 1, 1])\n",
    "        \n",
    "        d_h1 = tf.concat([tf.reshape(dist_matrix, [S, B, B, 1]), feat_i, feat_j], axis=3)\n",
    "        d_h1 = tf.reshape(d_h1, [S, B, B*(L_list[n_layers]*2+1)])\n",
    "        d_h2 = leaky_relu(tf.matmul(d_h1, d_w1) + d_b1)\n",
    "        d_h2 = tf.divide(tf.reduce_sum(tf.matmul(d_h2, d_w2) + d_b2, axis=1), n_bonds)#, axis=1\n",
    "        print(\"d_h2\")\n",
    "        print(d_h2)\n",
    "        \n",
    "    \n",
    "    return(wrong_bond_loss + wrong_angles_loss + d_h2, bond_dist_gen, angles_gen, wrong_bond_loss, wrong_angles_loss)\n",
    "\"\"\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 277,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "mol = Chem.MolFromMol2File(ligand_files[0])\n",
    "c = mol.GetConformer(0)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 282,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "c.SetAtomPosition(0, [0., 0., 0.])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(array([ 2,  7,  9, 12]),\n",
       " array([ 4,  4, 13,  9]),\n",
       " array([ 5,  6, 11,  8]),\n",
       " array([5, 2, 3, 3]))"
      ]
     },
     "execution_count": 40,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "np.where(features[2][1][:,:,:,:-1] == 1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "results = sess.run(G_sample, feed_dict=feed_dict)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "sess.run(pred_real, feed_dict=feed_dict)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "np.max(results[0][:,:,:,:], axis=-1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 615,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([  0.00000000e+00,   0.00000000e+00,   1.00000000e+00,\n",
       "         2.00000000e+00,   0.00000000e+00,   1.00000000e+00,\n",
       "         0.00000000e+00,   0.00000000e+00,   0.00000000e+00,\n",
       "         0.00000000e+00,   0.00000000e+00,   0.00000000e+00,\n",
       "         0.00000000e+00,   0.00000000e+00,   0.00000000e+00,\n",
       "         4.09600000e+03])"
      ]
     },
     "execution_count": 615,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "features[0][3]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 297,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "4"
      ]
     },
     "execution_count": 297,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol = Chem.MolFromMol2File('/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2')\n",
    "mol.GetNumAtoms()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 295,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0"
      ]
     },
     "execution_count": 295,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from rdkit.Chem import AllChem\n",
    "AllChem.Compute2DCoords(mol)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 296,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAASwAAAEsCAYAAAB5fY51AAALDElEQVR4nO3cf6iW9f3H8ddMdDo9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\ngDIECyhDsIAyBAso438B7w9cPBQEks4AAAAASUVORK5CYII=\n",
      "text/plain": [
       "<PIL.Image.Image image mode=RGBA size=300x300 at 0x7F35E87B9A50>"
      ]
     },
     "execution_count": 296,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from rdkit.Chem import Draw\n",
    "\n",
    "Draw.MolToImage(mol)"
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 2",
   "language": "python",
   "name": "python2"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 2
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython2",
   "version": "2.7.13"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}