voxel_gan_mk2.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": 949,
   "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": 950,
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    "scrolled": true
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    {
     "name": "stdout",
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    }
   ],
   "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": 959,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "features = [f for f in features if f is not None]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 960,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "994"
      ]
     },
     "execution_count": 960,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(features)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 961,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'/home/evan/Documents/deep_docking/alanine_dipeptide.pdb'"
      ]
     },
     "execution_count": 961,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "features[-1][0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 962,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(12, 12)"
      ]
     },
     "execution_count": 962,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "features[0][1].shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1062,
   "metadata": {},
   "outputs": [],
   "source": [
    "import tensorflow as tf\n",
    "tf.reset_default_graph()\n",
    "alpha = 0.01\n",
    "n_layers = 1\n",
    "\n",
    "S = 64\n",
    "\n",
    "B = max_n_atoms\n",
    "p = 75\n",
    "\n",
    "z_dim = 8\n",
    "\n",
    "L_list = [p, 16, 64, 128, 256]\n",
    "\n",
    "dihed_per_bond = 1\n",
    "valence = 4\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1063,
   "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.constant(1.)\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": 1064,
   "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": 1065,
   "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",
    "g_w1_ini = tf.Variable(tf.truncated_normal([1, L_list[n_layers]+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": 1066,
   "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": 1067,
   "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": 1068,
   "metadata": {
    "collapsed": true
   },
   "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",
    "    \n",
    "    h_final = tf.concat([h_list[-1], z], axis=2)\n",
    "    h_final = tf.reduce_sum(h_final, axis)\n",
    "    \n",
    "    print(\"h afterz\")\n",
    "    print(h_final)\n",
    "    \n",
    "    g_h1 = tf.nn.tanh(tf.matmul(h_final, g_w1) + g_b1)\n",
    "    print(\"g_h1\")\n",
    "    print(g_h1)\n",
    "    g_h2 = tf.matmul(g_h1, g_w2) + g_b2\n",
    "    #g_h2 = tf.clip_by_value(g_h2, -10., 10.)\n",
    "    return(g_h2)\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1069,
   "metadata": {},
   "outputs": [],
   "source": [
    "def discriminator(W_list, b_list, h_list, L_list, n_layers, mols):\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",
    "        i_vec = tf.reshape(mols, [S, B, 1, 3])\n",
    "        i_vec = tf.tile(i_vec, [1, 1, B, 1])\n",
    "        \n",
    "        j_vec = tf.reshape(mols, [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_gen = tf.where(tf.is_nan(dps), tf.zeros_like(dps), dps)\n",
    "        angles_gen = tf.multiply(angles_gen, angle_tuples)\n",
    "        \n",
    "        wrong_angle_loss = tf.reshape(tf.multiply(tf.reduce_sum(tf.squared_difference(angles_gen, angle_tensor), axis=[1,2,3]), lam2), (S,1))\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",
    "        \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",
    "        #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",
    "        bond_dist_gen = tf.multiply(dist_matrix, adj_matrix)\n",
    "        wrong_bond_loss = tf.reshape(tf.multiply(tf.reduce_sum(tf.square(tf.subtract(bond_dist_mat, bond_dist_gen)), axis=[1,2]), lam1), (S,1))\n",
    "        print(\"wrong_bond_loss\")\n",
    "        print(wrong_bond_loss)\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(tf.add(tf.add(wrong_bond_loss, wrong_angle_loss), d_h2), bond_dist_gen, angles_gen, wrong_bond_loss, wrong_angle_loss)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1070,
   "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]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1071,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "layer_idx: 0\n",
      "within func h:\n",
      "Tensor(\"MatMul_2:0\", shape=(64, 12, 16), dtype=float32, device=/device:GPU:0)\n",
      "h_list[-1]\n",
      "Tensor(\"MatMul_2:0\", shape=(64, 12, 16), dtype=float32, device=/device:GPU:0)\n",
      "B_list\n",
      "[12, 12]\n",
      "h afterz\n",
      "Tensor(\"concat:0\", shape=(64, 12, 24), dtype=float32, device=/device:GPU:0)\n",
      "g_h1\n",
      "Tensor(\"Tanh_1:0\", shape=(64, 12, 64), dtype=float32, device=/device:GPU:0)\n",
      "mols\n",
      "Tensor(\"Add:0\", shape=(64, 12, 3), dtype=float32, device=/device:GPU:0)\n",
      "layer_idx: 0\n",
      "within func h:\n",
      "Tensor(\"MatMul_5:0\", shape=(64, 12, 16), dtype=float32, device=/device:GPU:0)\n",
      "diff should be [S, B, B, 3]\n",
      "Tensor(\"Sub_1:0\", shape=(64, 12, 12, 3), dtype=float32, device=/device:GPU:0)\n",
      "dps should be [S, B, B, B]\n",
      "Tensor(\"Sum_2:0\", shape=(64, 12, 12, 12), dtype=float32, device=/device:GPU:0)\n",
      "wrong_angle_loss\n",
      "Tensor(\"Select_1:0\", shape=(64, 1), dtype=float32, device=/device:GPU:0)\n",
      "dist_matrix\n",
      "Tensor(\"concat_1:0\", shape=(64, 12, 12), dtype=float32, device=/device:GPU:0)\n",
      "wrong_bond_loss\n",
      "Tensor(\"Reshape_198:0\", shape=(64, 1), dtype=float32, device=/device:GPU:0)\n",
      "d_h2\n",
      "Tensor(\"truediv:0\", shape=(64, 1), dtype=float32, device=/device:GPU:0)\n",
      "mols\n",
      "Tensor(\"Add_3:0\", shape=(64, 12, 3), dtype=float32, device=/device:GPU:0)\n",
      "layer_idx: 0\n",
      "within func h:\n",
      "Tensor(\"MatMul_72:0\", shape=(64, 12, 16), dtype=float32, device=/device:GPU:0)\n",
      "diff should be [S, B, B, 3]\n",
      "Tensor(\"Sub_4:0\", shape=(64, 12, 12, 3), dtype=float32, device=/device:GPU:0)\n",
      "dps should be [S, B, B, B]\n",
      "Tensor(\"Sum_72:0\", shape=(64, 12, 12, 12), dtype=float32, device=/device:GPU:0)\n",
      "wrong_angle_loss\n",
      "Tensor(\"Select_3:0\", shape=(64, 1), dtype=float32, device=/device:GPU:0)\n",
      "dist_matrix\n",
      "Tensor(\"concat_3:0\", shape=(64, 12, 12), dtype=float32, device=/device:GPU:0)\n",
      "wrong_bond_loss\n",
      "Tensor(\"Reshape_401:0\", shape=(64, 1), dtype=float32, device=/device:GPU:0)\n",
      "d_h2\n",
      "Tensor(\"truediv_1:0\", shape=(64, 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)\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)\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, -0.01, 0.01)))\n",
    "    clip_D.append(lam2.assign(tf.clip_by_value(lam2, -0.01, 0.01)))\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": 1072,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "def construct_feed_dict(X, start=None,\n",
    "                      stop=None, y=None,\n",
    "                      keep_prob=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",
    "    bond_dist_batch = [X[idx][1] for idx in inds]\n",
    "    mol_xyz_batch = [X[idx][2] for idx in inds]\n",
    "    angle_tensor_batch = [X[idx][3] for idx in inds]\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",
    "                 bond_dist_mat: bond_dist_batch,\n",
    "                 mol_xyz: mol_xyz_batch,\n",
    "                 angle_tensor: angle_tensor_batch,\n",
    "                 angle_tuples: angle_tuples_batch,\n",
    "                 n_bonds: n_bonds_batch,\n",
    "                 n_angles: n_angles_batch\n",
    "                }\n",
    "    t = time.time()-a\n",
    "    #print(\"Construct feed dict: %f\" %(t))\n",
    "    return(feed_dict)\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1073,
   "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": 1074,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Iter: 0\n",
      "D loss: 0.2102\n",
      "G_loss: 0.6981\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[  9.6967  -3.463    5.6263]\n",
      " [  7.807   -8.3887   7.2354]\n",
      " [  7.0076  -7.5695  11.9067]\n",
      " [  2.3106   1.1929  12.4035]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7935  0.    ]\n",
      " [ 0.      2.7935  0.      2.0354]\n",
      " [ 0.      0.      2.0354  0.    ]]\n",
      "bond fake:\n",
      "[[   0.       72.3746    0.        0.    ]\n",
      " [  72.3746    0.      154.1889    0.    ]\n",
      " [   0.      154.1889    0.      209.8706]\n",
      " [   0.        0.      209.8706    0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     0.991]\n",
      " [-0.    -0.     0.    -0.   ]\n",
      " [ 0.     0.991 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[  3.6426e-09]\n",
      " [  9.5760e-09]\n",
      " [  2.4365e-08]\n",
      " [  4.8659e-08]]\n",
      "bond loss fake:\n",
      "[[  607.2653]\n",
      " [ 7197.5771]\n",
      " [ 5317.5698]\n",
      " [ 3475.9392]]\n",
      "angle loss real:\n",
      "[[  1.4944e-11]\n",
      " [  2.5581e-09]\n",
      " [  4.0792e-09]\n",
      " [  2.9381e-09]]\n",
      "angle loss fake:\n",
      "[[ 0.0005]\n",
      " [ 0.3276]\n",
      " [ 0.26  ]\n",
      " [ 0.2412]]\n",
      "lam1\n",
      "0.01\n",
      "lam2\n",
      "0.01\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ -3.9966  -8.6369   6.2762]\n",
      " [  2.1815 -12.8989  12.1796]\n",
      " [  2.7152 -10.64    12.9134]\n",
      " [ -1.2752 -10.0535  12.6191]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  0.928   -4.9195   9.0021]\n",
      " [  7.6757  -7.0713  13.7436]\n",
      " [ 11.5807  -2.066    5.2753]\n",
      " [  8.3636  -4.6465  10.86  ]]\n",
      "2.38202214241\n",
      "Training epoch 0\n",
      "Iter: 1000\n",
      "D loss: 0.3935\n",
      "G_loss: 0.4215\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 4.4516 -0.4368 -0.7739]\n",
      " [ 5.2238  1.1442 -0.4359]\n",
      " [ 4.897  -0.1961 -0.0408]\n",
      " [ 4.1988 -1.2974 -0.4168]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7932  0.    ]\n",
      " [ 0.      2.7932  0.      2.0363]\n",
      " [ 0.      0.      2.0363  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.4715  0.      0.    ]\n",
      " [ 2.4715  0.      2.689   0.    ]\n",
      " [ 0.      2.689   0.      3.1792]\n",
      " [ 0.      0.      3.1792  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8411]\n",
      " [-0.      0.      0.     -0.    ]\n",
      " [ 0.     -0.8411 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.8201e-08]\n",
      " [ -3.4615e-08]\n",
      " [ -1.3764e-07]\n",
      " [ -3.9786e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0422]\n",
      " [-0.1378]\n",
      " [-0.1975]\n",
      " [-0.0248]]\n",
      "angle loss real:\n",
      "[[ -3.0939e-10]\n",
      " [ -3.5170e-09]\n",
      " [ -4.2218e-09]\n",
      " [ -6.9005e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0609]\n",
      " [-0.2442]\n",
      " [-0.2313]\n",
      " [-0.1436]]\n",
      "lam1\n",
      "-0.0150231\n",
      "lam2\n",
      "-0.0152004\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 4.5614 -0.4251 -0.8263]\n",
      " [ 5.2438  1.1627 -0.4665]\n",
      " [ 4.6122 -0.1157 -0.0398]\n",
      " [ 4.5125 -1.2948 -0.5053]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 5.2475  1.4743 -1.1386]\n",
      " [ 5.961   3.0334  0.5589]\n",
      " [ 2.996   3.0158  0.7886]\n",
      " [ 5.7238  3.451  -0.9662]]\n",
      "0.920500993729\n",
      "Training epoch 1000\n",
      "Iter: 2000\n",
      "D loss: 0.3424\n",
      "G_loss: 0.8736\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.1256 -0.2209 -0.8702]\n",
      " [ 1.9649  1.1065 -1.0625]\n",
      " [ 1.8164 -0.1502 -0.2817]\n",
      " [ 1.838  -0.8811 -1.468 ]]\n",
      "bond real:\n",
      "[[ 0.      2.384   0.      0.    ]\n",
      " [ 2.384   0.      2.7942  0.    ]\n",
      " [ 0.      2.7942  0.      2.0351]\n",
      " [ 0.      0.      2.0351  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      1.8995  0.      0.    ]\n",
      " [ 1.8995  0.      2.2862  0.    ]\n",
      " [ 0.      2.2862  0.      3.7874]\n",
      " [ 0.      0.      3.7874  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     0.526]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.526  0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -1.3950e-08]\n",
      " [ -4.7627e-08]\n",
      " [ -3.9587e-08]\n",
      " [ -6.5192e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0201]\n",
      " [-0.0908]\n",
      " [-0.1526]\n",
      " [-0.1656]]\n",
      "angle loss real:\n",
      "[[ -6.8007e-12]\n",
      " [ -1.1745e-08]\n",
      " [ -9.7312e-09]\n",
      " [ -2.6410e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0692]\n",
      " [-0.2045]\n",
      " [-0.3491]\n",
      " [-0.1378]]\n",
      "lam1\n",
      "-0.015019\n",
      "lam2\n",
      "-0.0149609\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.1335 -0.2692 -0.8789]\n",
      " [ 2.2491  0.8777 -1.5035]\n",
      " [ 1.4221 -0.1379 -0.0636]\n",
      " [ 2.0332 -0.9144 -1.2387]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 1.9382  2.8697 -2.193 ]\n",
      " [ 2.7874  3.812   1.1692]\n",
      " [ 3.7035  3.5719 -0.5608]\n",
      " [ 3.3817  2.4453 -0.4141]]\n",
      "0.886146068573\n",
      "Training epoch 2000\n",
      "Iter: 3000\n",
      "D loss: 0.3281\n",
      "G_loss: 0.6983\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 3.1515 -0.5008  1.0514]\n",
      " [ 2.0036 -0.1605 -0.2801]\n",
      " [ 0.5542 -0.8203 -1.1343]\n",
      " [ 0.0435 -1.0185 -2.5947]]\n",
      "bond real:\n",
      "[[ 0.      2.3842  0.      0.    ]\n",
      " [ 2.3842  0.      2.7938  0.    ]\n",
      " [ 0.      2.7938  0.      2.0361]\n",
      " [ 0.      0.      2.0361  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.7856e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.7856e+00   0.0000e+00   2.3704e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.3704e+00   4.7684e-07   3.0598e+00]\n",
      " [  0.0000e+00   0.0000e+00   3.0598e+00   0.0000e+00]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.6474]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.6474 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.8464e-08]\n",
      " [ -3.0339e-08]\n",
      " [ -8.0381e-08]\n",
      " [ -4.4395e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0118]\n",
      " [-0.0122]\n",
      " [-0.092 ]\n",
      " [-0.0481]]\n",
      "angle loss real:\n",
      "[[ -3.8472e-12]\n",
      " [ -5.4766e-09]\n",
      " [ -1.0608e-08]\n",
      " [ -1.2287e-08]]\n",
      "angle loss fake:\n",
      "[[-0.0071]\n",
      " [-0.2831]\n",
      " [-0.3068]\n",
      " [-0.1588]]\n",
      "lam1\n",
      "-0.0146486\n",
      "lam2\n",
      "-0.0149601\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 3.176  -0.4991  1.0381]\n",
      " [ 2.0678 -0.1513 -0.2543]\n",
      " [ 0.9684 -0.8703 -1.1188]\n",
      " [ 0.0284 -0.4543 -1.9823]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 1.45    1.2058  1.2429]\n",
      " [ 4.5464  2.4552 -0.1651]\n",
      " [ 4.283   3.686   1.1646]\n",
      " [ 2.7015  2.6669  1.21  ]]\n",
      "0.817730903625\n",
      "Training epoch 3000\n",
      "Iter: 4000\n",
      "D loss: 0.3438\n",
      "G_loss: 0.7568\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.2526  1.2213  1.5158]\n",
      " [ 1.1128  1.1227  0.3547]\n",
      " [ 0.0075  0.2851 -1.1752]\n",
      " [ 1.479  -0.0414 -2.0812]]\n",
      "bond real:\n",
      "[[ 0.      2.3844  0.      0.    ]\n",
      " [ 2.3844  0.      2.793   0.    ]\n",
      " [ 0.      2.793   0.      2.036 ]\n",
      " [ 0.      0.      2.036   0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.808   0.      0.    ]\n",
      " [ 2.808   0.      4.0118  0.    ]\n",
      " [ 0.      4.0118  0.      1.9019]\n",
      " [ 0.      0.      1.9019  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.4246]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.4246 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.5892e-08]\n",
      " [ -5.4167e-08]\n",
      " [ -6.7732e-08]\n",
      " [ -3.9968e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0969]\n",
      " [-0.0715]\n",
      " [-0.1458]\n",
      " [-0.1322]]\n",
      "angle loss real:\n",
      "[[ -1.2392e-10]\n",
      " [ -4.1219e-09]\n",
      " [ -8.8269e-09]\n",
      " [ -7.6886e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0074]\n",
      " [-0.2654]\n",
      " [-0.2777]\n",
      " [-0.1348]]\n",
      "lam1\n",
      "-0.0152257\n",
      "lam2\n",
      "-0.0149798\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.2629  1.2169  1.5061]\n",
      " [ 1.0357  1.0706  0.3695]\n",
      " [-0.0113  0.2552 -1.1942]\n",
      " [ 0.1234 -0.0393 -2.0157]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 0.9125  3.6322  1.8369]\n",
      " [ 2.7211  4.113   0.508 ]\n",
      " [ 2.2138  6.8631  1.329 ]\n",
      " [ 1.3584  2.84    1.94  ]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.817284107208\n",
      "Training epoch 4000\n",
      "Iter: 5000\n",
      "D loss: 0.3378\n",
      "G_loss: 0.7116\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[-0.6138  0.931   4.0623]\n",
      " [-2.167   0.9868  3.0767]\n",
      " [-3.0572  0.6017  1.3591]\n",
      " [-2.5102  0.3291  0.4937]]\n",
      "bond real:\n",
      "[[ 0.      2.3847  0.      0.    ]\n",
      " [ 2.3847  0.      2.7936  0.    ]\n",
      " [ 0.      2.7936  0.      2.0351]\n",
      " [ 0.      0.      2.0351  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.2758  0.      0.    ]\n",
      " [ 3.2758  0.      3.5005  0.    ]\n",
      " [ 0.      3.5005  0.      0.8768]\n",
      " [ 0.      0.      0.8768  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.    -0.481]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.481 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -1.1505e-08]\n",
      " [ -4.4552e-08]\n",
      " [ -5.8548e-08]\n",
      " [ -3.3500e-08]]\n",
      "bond loss fake:\n",
      "[[-0.097 ]\n",
      " [-0.0146]\n",
      " [-0.1642]\n",
      " [-0.102 ]]\n",
      "angle loss real:\n",
      "[[ -7.7566e-11]\n",
      " [ -3.1765e-09]\n",
      " [ -8.2982e-09]\n",
      " [ -1.7555e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0081]\n",
      " [-0.2965]\n",
      " [-0.2895]\n",
      " [-0.1791]]\n",
      "lam1\n",
      "-0.014586\n",
      "lam2\n",
      "-0.0154699\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-0.6499  0.9635  4.0608]\n",
      " [-2.0958  1.0454  3.0055]\n",
      " [-3.0323  0.6084  1.341 ]\n",
      " [-2.8089 -0.1636  0.0403]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-1.8496  3.0828  4.8077]\n",
      " [ 0.5346  3.2512  4.9611]\n",
      " [-0.5698  5.1789  2.2409]\n",
      " [-2.224   2.7571  4.2484]]\n",
      "0.828758001328\n",
      "Training epoch 5000\n",
      "Iter: 6000\n",
      "D loss: 0.3701\n",
      "G_loss: 0.9189\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[-2.0773  0.3065  4.2276]\n",
      " [-2.85   -0.0937  2.9395]\n",
      " [-3.9408 -0.6568  1.5337]\n",
      " [-4.2105 -1.1415  0.0582]]\n",
      "bond real:\n",
      "[[ 0.      2.3834  0.      0.    ]\n",
      " [ 2.3834  0.      2.7939  0.    ]\n",
      " [ 0.      2.7939  0.      2.0354]\n",
      " [ 0.      0.      2.0354  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.3832  0.      0.    ]\n",
      " [ 2.3832  0.      3.5301  0.    ]\n",
      " [ 0.      3.5301  0.      2.5608]\n",
      " [ 0.      0.      2.5608  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8711]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8711 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -3.6754e-08]\n",
      " [ -3.5190e-08]\n",
      " [ -8.2002e-08]\n",
      " [ -1.5357e-07]]\n",
      "bond loss fake:\n",
      "[[-0.1124]\n",
      " [-0.1315]\n",
      " [-0.1065]\n",
      " [-0.0602]]\n",
      "angle loss real:\n",
      "[[ -1.5588e-10]\n",
      " [ -7.4402e-09]\n",
      " [ -8.0006e-09]\n",
      " [ -9.1087e-09]]\n",
      "angle loss fake:\n",
      "[[-0.012 ]\n",
      " [-0.2666]\n",
      " [-0.2948]\n",
      " [-0.1605]]\n",
      "lam1\n",
      "-0.0144166\n",
      "lam2\n",
      "-0.015092\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-2.0883  0.3204  4.2208]\n",
      " [-2.8239 -0.1185  2.9033]\n",
      " [-3.9694 -0.6134  1.5851]\n",
      " [-4.2267 -1.211   0.1196]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.8693  2.3612  5.1832]\n",
      " [-0.1974  2.2006  5.215 ]\n",
      " [-1.0846  5.068   2.3426]\n",
      " [-2.8843  2.2086  4.8141]]\n",
      "0.838614940643\n",
      "Training epoch 6000\n",
      "Iter: 7000\n",
      "D loss: 0.3753\n",
      "G_loss: 0.3475\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[-1.4153  1.594   6.4569]\n",
      " [-2.3852  0.7319  5.2424]\n",
      " [-3.3363  0.0691  4.0264]\n",
      " [-4.6356 -0.0383  2.9528]]\n",
      "bond real:\n",
      "[[ 0.      2.3833  0.      0.    ]\n",
      " [ 2.3833  0.      2.7939  0.    ]\n",
      " [ 0.      2.7939  0.      2.0362]\n",
      " [ 0.      0.      2.0362  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.239   0.      0.    ]\n",
      " [ 3.239   0.      2.996   0.    ]\n",
      " [ 0.      2.996   0.      2.1375]\n",
      " [ 0.      0.      2.1375  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8988]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8988 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -9.6714e-09]\n",
      " [ -1.4591e-08]\n",
      " [ -5.6791e-08]\n",
      " [ -7.2663e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0311]\n",
      " [-0.0542]\n",
      " [-0.0774]\n",
      " [-0.0292]]\n",
      "angle loss real:\n",
      "[[ -6.4876e-10]\n",
      " [ -5.3913e-09]\n",
      " [ -8.2571e-09]\n",
      " [ -8.0993e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0128]\n",
      " [-0.238 ]\n",
      " [-0.2865]\n",
      " [-0.086 ]]\n",
      "lam1\n",
      "-0.0149343\n",
      "lam2\n",
      "-0.0152285\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-1.4076  1.5767  6.4687]\n",
      " [-2.4184  0.7512  5.1926]\n",
      " [-3.3397  0.0131  3.9755]\n",
      " [-4.6205 -0.0178  2.9836]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-1.5233  3.0665  7.1958]\n",
      " [ 0.2137  3.0277  6.5104]\n",
      " [-1.6679  7.9777  5.3685]\n",
      " [-1.1422  2.6744  6.8917]]\n",
      "0.829442024231\n",
      "Training epoch 7000\n",
      "Iter: 8000\n",
      "D loss: 0.3928\n",
      "G_loss: 0.8496\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[-3.3     2.6188  4.358 ]\n",
      " [-5.1711  2.2938  3.8702]\n",
      " [-6.1456  1.2319  2.8315]\n",
      " [-6.9949  1.059   1.9569]]\n",
      "bond real:\n",
      "[[ 0.      2.3847  0.      0.    ]\n",
      " [ 2.3847  0.      2.7937  0.    ]\n",
      " [ 0.      2.7937  0.      2.0354]\n",
      " [ 0.      0.      2.0354  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.7197  0.      0.    ]\n",
      " [ 3.7197  0.      5.1649  0.    ]\n",
      " [ 0.      5.1649  0.      1.9531]\n",
      " [ 0.      0.      1.9531  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.6187]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.6187 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.4541e-08]\n",
      " [ -9.7233e-08]\n",
      " [ -6.5888e-08]\n",
      " [ -7.1589e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0933]\n",
      " [-0.0233]\n",
      " [-0.1433]\n",
      " [-0.1659]]\n",
      "angle loss real:\n",
      "[[ -3.6126e-10]\n",
      " [ -1.0764e-08]\n",
      " [ -1.6050e-08]\n",
      " [ -8.1466e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0084]\n",
      " [-0.2575]\n",
      " [-0.2872]\n",
      " [-0.0999]]\n",
      "lam1\n",
      "-0.0158415\n",
      "lam2\n",
      "-0.0157264\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-3.3048  2.6265  4.3366]\n",
      " [-5.2302  2.2653  3.93  ]\n",
      " [-6.153   1.3159  2.9069]\n",
      " [-7.325   0.943   2.0063]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.8063  6.4778  5.6874]\n",
      " [ 2.2619  3.8129  4.0847]\n",
      " [-2.9822  8.7429  4.0742]\n",
      " [-2.3219  5.8786  5.2598]]\n",
      "0.83252620697\n",
      "Training epoch 8000\n",
      "Iter: 9000\n",
      "D loss: 0.3519\n",
      "G_loss: 0.2823\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[-4.7796  5.6747  2.4083]\n",
      " [-6.1194  5.2795  1.8342]\n",
      " [-7.872   5.1913  0.942 ]\n",
      " [-8.5966  4.4597 -0.4636]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7943  0.    ]\n",
      " [ 0.      2.7943  0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[ -7.6294e-06   2.2083e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.2083e+00   0.0000e+00   3.8025e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.8025e+00   0.0000e+00   3.0812e+00]\n",
      " [  0.0000e+00   0.0000e+00   3.0812e+00   0.0000e+00]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8172]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8172 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.5176e-09]\n",
      " [ -3.1297e-08]\n",
      " [ -3.9328e-08]\n",
      " [ -3.5135e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0511]\n",
      " [-0.049 ]\n",
      " [-0.1196]\n",
      " [-0.0413]]\n",
      "angle loss real:\n",
      "[[ -8.4886e-11]\n",
      " [ -2.4561e-09]\n",
      " [ -1.0369e-08]\n",
      " [ -8.0127e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0102]\n",
      " [-0.2233]\n",
      " [-0.2868]\n",
      " [-0.1213]]\n",
      "lam1\n",
      "-0.01502\n",
      "lam2\n",
      "-0.0150167\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-4.7983  5.7246  2.4035]\n",
      " [-6.0938  5.2886  1.8233]\n",
      " [-7.8502  5.0806  0.8733]\n",
      " [-8.6974  4.4713 -0.4488]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ -3.6974   8.6403   0.0683]\n",
      " [  2.5858   3.4756   5.5189]\n",
      " [ -4.8173  10.9279   1.8073]\n",
      " [ -4.1572   8.4171   1.2193]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.847877025604\n",
      "Training epoch 9000\n",
      "Iter: 10000\n",
      "D loss: 0.3493\n",
      "G_loss: 0.7469\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[-5.3746  4.9867  1.9093]\n",
      " [-6.7665  4.6652  1.6695]\n",
      " [-7.9528  4.3333  0.9116]\n",
      " [-9.2605  4.238  -0.5283]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7924  0.    ]\n",
      " [ 0.      2.7924  0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.1112e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.1112e+00   0.0000e+00   3.9589e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.9589e+00   0.0000e+00   2.5901e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.5901e+00   1.5259e-05]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.7898]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.7898 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.7084e-09]\n",
      " [ -8.0952e-08]\n",
      " [ -3.7855e-08]\n",
      " [ -1.8772e-08]]\n",
      "bond loss fake:\n",
      "[[-0.1272]\n",
      " [-0.0305]\n",
      " [-0.1371]\n",
      " [-0.0738]]\n",
      "angle loss real:\n",
      "[[ -1.3782e-09]\n",
      " [ -6.7875e-09]\n",
      " [ -1.7869e-08]\n",
      " [ -4.0223e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0106]\n",
      " [-0.2442]\n",
      " [-0.2706]\n",
      " [-0.1249]]\n",
      "lam1\n",
      "-0.0150325\n",
      "lam2\n",
      "-0.0149225\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-5.3539  4.9349  1.9444]\n",
      " [-6.824   4.6218  1.6813]\n",
      " [-8.5468  4.421   0.8124]\n",
      " [-9.2879  4.3041 -0.486 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.3838  6.8104 -0.6831]\n",
      " [ 4.3094  4.1497  2.5881]\n",
      " [-4.0533  9.7457  1.1818]\n",
      " [-2.5041  6.5862 -0.2529]]\n",
      "0.822563171387\n",
      "Training epoch 10000\n",
      "Iter: 11000\n",
      "D loss: 0.2976\n",
      "G_loss: 0.7469\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ -7.3122   3.5381   2.8304]\n",
      " [ -8.7703   3.5407   2.0206]\n",
      " [-10.2588   3.473    0.9051]\n",
      " [-11.1532   2.8763  -0.0877]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7936  0.    ]\n",
      " [ 0.      2.7936  0.      2.0351]\n",
      " [ 0.      0.      2.0351  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.5298  0.      0.    ]\n",
      " [ 2.5298  0.      3.6378  0.    ]\n",
      " [ 0.      3.6378  0.      2.1454]\n",
      " [ 0.      0.      2.1454  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.    -0.799]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.799 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -1.8757e-08]\n",
      " [ -3.1070e-08]\n",
      " [ -5.3055e-08]\n",
      " [ -5.7983e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0647]\n",
      " [-0.0926]\n",
      " [-0.1126]\n",
      " [-0.1951]]\n",
      "angle loss real:\n",
      "[[ -1.0840e-09]\n",
      " [ -1.4532e-08]\n",
      " [ -2.0170e-08]\n",
      " [ -3.2567e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0135]\n",
      " [-0.2446]\n",
      " [-0.2997]\n",
      " [-0.1213]]\n",
      "lam1\n",
      "-0.0141569\n",
      "lam2\n",
      "-0.0147584\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ -7.3274   3.5536   2.8233]\n",
      " [ -8.8374   3.5088   2.0418]\n",
      " [-10.2272   3.4064   0.8623]\n",
      " [-11.1384   2.8978  -0.0588]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-3.8926  4.4723  1.3577]\n",
      " [ 4.0613  3.0573 -0.3412]\n",
      " [-6.0445  8.0848  2.3475]\n",
      " [-4.2449  4.3074  1.3891]]\n",
      "0.839667081833\n",
      "Training epoch 11000\n",
      "Iter: 12000\n",
      "D loss: 0.427\n",
      "G_loss: 0.8046\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ -7.1632   4.0494   3.3712]\n",
      " [ -8.5425   3.7364   2.3268]\n",
      " [ -9.9334   3.7      1.2554]\n",
      " [-10.7281   3.8054   0.9816]]\n",
      "bond real:\n",
      "[[ 0.      2.3834  0.      0.    ]\n",
      " [ 2.3834  0.      2.7933  0.    ]\n",
      " [ 0.      2.7933  0.      2.0364]\n",
      " [ 0.      0.      2.0364  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.2141  0.      0.    ]\n",
      " [ 3.2141  0.      3.0912  0.    ]\n",
      " [ 0.      3.0912  0.      2.1987]\n",
      " [ 0.      0.      2.1987  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9037]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9037 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.1940e-09]\n",
      " [ -6.7817e-08]\n",
      " [ -6.3466e-08]\n",
      " [ -5.8268e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0182]\n",
      " [-0.1255]\n",
      " [-0.189 ]\n",
      " [-0.0622]]\n",
      "angle loss real:\n",
      "[[ -8.1173e-10]\n",
      " [ -8.6945e-09]\n",
      " [ -1.0750e-08]\n",
      " [ -5.6648e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0143]\n",
      " [-0.2677]\n",
      " [-0.3191]\n",
      " [-0.0926]]\n",
      "lam1\n",
      "-0.0152006\n",
      "lam2\n",
      "-0.0153071\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ -7.1889   3.9765   3.3522]\n",
      " [ -8.5368   3.756    2.3261]\n",
      " [ -9.959    3.7108   1.2536]\n",
      " [-11.1653   3.0032   0.5205]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-3.8045  4.7879  2.1292]\n",
      " [ 3.6255  2.3064  0.4763]\n",
      " [-5.9611  8.4911  1.4579]\n",
      " [-4.2317  4.7149  2.3449]]\n",
      "0.832716941833\n",
      "Training epoch 12000\n",
      "Iter: 13000\n",
      "D loss: 0.2844\n",
      "G_loss: 0.2235\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ -6.7043   4.1163   3.32  ]\n",
      " [ -8.0818   3.7152   2.1118]\n",
      " [ -9.2686   3.304    1.0015]\n",
      " [-10.1369   2.3989   0.0983]]\n",
      "bond real:\n",
      "[[ 0.      2.3843  0.      0.    ]\n",
      " [ 2.3843  0.      2.793   0.    ]\n",
      " [ 0.      2.793   0.      2.0354]\n",
      " [ 0.      0.      2.0354  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.4889  0.      0.    ]\n",
      " [ 3.4889  0.      2.9335  0.    ]\n",
      " [ 0.      2.9335  0.      2.2379]\n",
      " [ 0.      0.      2.2379  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9334]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9334 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -4.7472e-09]\n",
      " [ -2.6202e-08]\n",
      " [ -3.6232e-08]\n",
      " [ -7.4603e-08]]\n",
      "bond loss fake:\n",
      "[[-0.1329]\n",
      " [-0.0377]\n",
      " [-0.0974]\n",
      " [-0.0472]]\n",
      "angle loss real:\n",
      "[[ -1.6062e-09]\n",
      " [ -9.8826e-09]\n",
      " [ -8.5783e-09]\n",
      " [ -6.0555e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0137]\n",
      " [-0.2837]\n",
      " [-0.3008]\n",
      " [-0.1456]]\n",
      "lam1\n",
      "-0.0149183\n",
      "lam2\n",
      "-0.0150115\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-6.7012  4.087   3.3741]\n",
      " [-8.0215  3.7166  2.0421]\n",
      " [-9.2634  3.2954  0.9917]\n",
      " [-9.9949  2.3968  0.1062]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-4.415   4.6196  2.8733]\n",
      " [ 2.1177  1.291  -0.2899]\n",
      " [-4.9954  8.5151  1.0034]\n",
      " [-4.4928  4.7026  3.2777]]\n",
      "0.824718952179\n",
      "Training epoch 13000\n",
      "Iter: 14000\n",
      "D loss: 0.3738\n",
      "G_loss: 0.8606\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ -6.3542   3.0754   2.3199]\n",
      " [ -7.7564   2.9023   1.1198]\n",
      " [ -8.892    2.4288  -0.1754]\n",
      " [-10.2882   1.7764  -0.8347]]\n",
      "bond real:\n",
      "[[ 0.      2.3831  0.      0.    ]\n",
      " [ 2.3831  0.      2.7936  0.    ]\n",
      " [ 0.      2.7936  0.      2.0372]\n",
      " [ 0.      0.      2.0372  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.3415  0.      0.    ]\n",
      " [ 3.3415  0.      3.3833  0.    ]\n",
      " [ 0.      3.3833  0.      3.0832]\n",
      " [ 0.      0.      3.0832  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8663]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8663 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.2481e-08]\n",
      " [ -5.5657e-08]\n",
      " [ -8.0369e-08]\n",
      " [ -3.5113e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0741]\n",
      " [-0.0325]\n",
      " [-0.2132]\n",
      " [-0.0685]]\n",
      "angle loss real:\n",
      "[[ -1.0487e-09]\n",
      " [ -8.3340e-09]\n",
      " [ -4.1871e-09]\n",
      " [ -5.7910e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0091]\n",
      " [-0.2983]\n",
      " [-0.3011]\n",
      " [-0.1633]]\n",
      "lam1\n",
      "-0.0146791\n",
      "lam2\n",
      "-0.015133\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-6.3514  3.1043  2.3005]\n",
      " [-7.8278  2.8797  1.1646]\n",
      " [-8.9918  2.4151 -0.1499]\n",
      " [-9.8534  1.7029 -0.8081]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-3.9001  3.7607  0.9031]\n",
      " [ 2.7054 -0.263   0.4123]\n",
      " [-4.3658  7.7206  0.2279]\n",
      " [-4.112   3.3939  1.2186]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.813397884369\n",
      "Training epoch 14000\n",
      "Iter: 15000\n",
      "D loss: 0.3974\n",
      "G_loss: 0.8994\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[-5.0406  1.5831  2.2188]\n",
      " [-6.3751  1.3652  1.0745]\n",
      " [-7.8405  0.4217  0.5836]\n",
      " [-8.6679 -0.0748 -0.494 ]]\n",
      "bond real:\n",
      "[[ 0.      2.384   0.      0.    ]\n",
      " [ 2.384   0.      2.7937  0.    ]\n",
      " [ 0.      2.7937  0.      2.0355]\n",
      " [ 0.      0.      2.0355  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.1868  0.      0.    ]\n",
      " [ 3.1868  0.      3.0888  0.    ]\n",
      " [ 0.      3.0888  0.      2.957 ]\n",
      " [ 0.      0.      2.957   0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     0.   ]]\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.     -0.7164]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.7164 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.3217e-09]\n",
      " [ -7.1400e-08]\n",
      " [ -5.4038e-08]\n",
      " [ -3.5539e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0504]\n",
      " [-0.0878]\n",
      " [-0.1301]\n",
      " [-0.0703]]\n",
      "angle loss real:\n",
      "[[ -7.1782e-11]\n",
      " [ -1.6342e-09]\n",
      " [ -1.2668e-08]\n",
      " [ -2.4475e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0096]\n",
      " [-0.292 ]\n",
      " [-0.3274]\n",
      " [-0.1362]]\n",
      "lam1\n",
      "-0.0153669\n",
      "lam2\n",
      "-0.0151721\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-5.0379  1.6485  2.2076]\n",
      " [-6.3781  1.366   1.0466]\n",
      " [-8.0457  1.1309  0.4845]\n",
      " [-8.7003 -0.1286 -0.4586]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-3.3841  2.9672  2.6408]\n",
      " [ 1.4699 -0.4735  1.8422]\n",
      " [-2.3865  5.5625  0.099 ]\n",
      " [-3.4215  2.4963  2.4749]]\n",
      "0.837024927139\n",
      "Training epoch 15000\n",
      "Iter: 16000\n",
      "D loss: 0.3316\n",
      "G_loss: 0.8336\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[-5.7042 -1.9106  1.355 ]\n",
      " [-7.002  -1.8893  0.422 ]\n",
      " [-8.5425 -2.1553 -0.7991]\n",
      " [-9.0551 -3.4182 -1.6933]]\n",
      "bond real:\n",
      "[[ 0.      2.3835  0.      0.    ]\n",
      " [ 2.3835  0.      2.7941  0.    ]\n",
      " [ 0.      2.7941  0.      2.0352]\n",
      " [ 0.      0.      2.0352  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.7462  0.      0.    ]\n",
      " [ 2.7462  0.      4.0573  0.    ]\n",
      " [ 0.      4.0573  0.      2.3195]\n",
      " [ 0.      0.      2.3195  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.7123]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.7123 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.5966e-09]\n",
      " [ -7.3694e-08]\n",
      " [ -9.1878e-08]\n",
      " [ -4.2632e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0694]\n",
      " [-0.0621]\n",
      " [-0.0903]\n",
      " [-0.0465]]\n",
      "angle loss real:\n",
      "[[ -1.8382e-09]\n",
      " [ -7.5320e-09]\n",
      " [ -9.5918e-09]\n",
      " [ -1.1652e-08]]\n",
      "angle loss fake:\n",
      "[[-0.0089]\n",
      " [-0.2786]\n",
      " [-0.3041]\n",
      " [-0.1275]]\n",
      "lam1\n",
      "-0.0151737\n",
      "lam2\n",
      "-0.0148929\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-5.7009 -1.9453  1.3812]\n",
      " [-7.1105 -1.8987  0.4839]\n",
      " [-8.6442 -2.2265 -0.7786]\n",
      " [-8.4689 -2.464  -0.9732]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-3.5601 -0.9716  2.2343]\n",
      " [ 1.6425 -2.8052  2.5978]\n",
      " [-2.8716  2.5248 -0.2751]\n",
      " [-3.657  -0.5853  2.5695]]\n",
      "0.828099012375\n",
      "Training epoch 16000\n",
      "Iter: 17000\n",
      "D loss: 0.3468\n",
      "G_loss: 0.3353\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[-4.0764 -0.5468  0.924 ]\n",
      " [-5.4703 -1.1561 -0.168 ]\n",
      " [-6.9523 -0.9122 -0.9414]\n",
      " [-7.7285 -1.8648 -2.0137]]\n",
      "bond real:\n",
      "[[ 0.      2.3836  0.      0.    ]\n",
      " [ 2.3836  0.      2.7937  0.    ]\n",
      " [ 0.      2.7937  0.      2.0359]\n",
      " [ 0.      0.      2.0359  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      4.049   0.      0.    ]\n",
      " [ 4.049   0.      2.3225  0.    ]\n",
      " [ 0.      2.3225  0.      2.2697]\n",
      " [ 0.      0.      2.2697  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.6898]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.6898 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.3602e-08]\n",
      " [ -4.8918e-08]\n",
      " [ -5.8875e-08]\n",
      " [ -1.7652e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0636]\n",
      " [-0.007 ]\n",
      " [-0.0962]\n",
      " [-0.0255]]\n",
      "angle loss real:\n",
      "[[ -3.4143e-10]\n",
      " [ -6.5283e-09]\n",
      " [ -6.6682e-09]\n",
      " [ -2.3341e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0077]\n",
      " [-0.2677]\n",
      " [-0.2869]\n",
      " [-0.131 ]]\n",
      "lam1\n",
      "-0.0148172\n",
      "lam2\n",
      "-0.0146237\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-4.0646 -0.4974  0.8738]\n",
      " [-5.6406 -1.1353 -0.0841]\n",
      " [-6.9166 -0.9748 -1.0067]\n",
      " [-7.4873 -1.3289 -1.8423]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-1.6529  0.4741  1.8741]\n",
      " [ 1.6019 -3.2337  2.0694]\n",
      " [-1.0198  3.574  -0.2792]\n",
      " [-1.7563  0.6477  1.9224]]\n",
      "0.841287851334\n",
      "Training epoch 17000\n",
      "Iter: 18000\n",
      "D loss: 0.2895\n",
      "G_loss: 0.3002\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[-4.3753 -0.1707  1.6043]\n",
      " [-5.4686 -0.3429  0.3258]\n",
      " [-6.7342 -0.2676 -0.9119]\n",
      " [-7.242  -1.274  -1.8527]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7929  0.    ]\n",
      " [ 0.      2.7929  0.      2.0359]\n",
      " [ 0.      0.      2.0359  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.8723  0.      0.    ]\n",
      " [ 2.8723  0.      3.3933  0.    ]\n",
      " [ 0.      3.3933  0.      2.127 ]\n",
      " [ 0.      0.      2.127   0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.7623]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.7623 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.8106e-09]\n",
      " [ -3.6955e-08]\n",
      " [ -6.4774e-08]\n",
      " [ -2.9940e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0141]\n",
      " [-0.0106]\n",
      " [-0.1378]\n",
      " [-0.0953]]\n",
      "angle loss real:\n",
      "[[ -1.0658e-09]\n",
      " [ -2.3692e-09]\n",
      " [ -6.0834e-09]\n",
      " [ -3.2821e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0114]\n",
      " [-0.2943]\n",
      " [-0.2866]\n",
      " [-0.1279]]\n",
      "lam1\n",
      "-0.0146646\n",
      "lam2\n",
      "-0.014963\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-4.3585 -0.1349  1.5682]\n",
      " [-5.4113 -0.2989  0.3462]\n",
      " [-6.8161 -0.3303 -1.0245]\n",
      " [-7.2012 -1.2976 -1.857 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.1434  1.1359  2.6828]\n",
      " [ 1.215  -1.7243  3.1361]\n",
      " [-0.772   3.8435 -0.2656]\n",
      " [-2.9548  0.531   2.2235]]\n",
      "0.83927989006\n",
      "Training epoch 18000\n",
      "Iter: 19000\n",
      "D loss: 0.3635\n",
      "G_loss: 0.3664\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[-1.3456 -1.2099  1.0156]\n",
      " [-2.4876 -1.6269 -0.552 ]\n",
      " [-3.5696 -1.4543 -1.5523]\n",
      " [-4.1735 -2.212  -2.2594]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3837e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3837e+00   0.0000e+00   2.7938e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7938e+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   3.7762e+00   0.0000e+00   0.0000e+00]\n",
      " [  3.7762e+00   1.9073e-06   2.6865e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.6865e+00   0.0000e+00   2.6715e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.6715e+00   0.0000e+00]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.    -0.565]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.565 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -1.3132e-08]\n",
      " [ -8.0400e-08]\n",
      " [ -9.6243e-08]\n",
      " [ -5.3225e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0654]\n",
      " [-0.0221]\n",
      " [-0.0996]\n",
      " [-0.0787]]\n",
      "angle loss real:\n",
      "[[ -7.0503e-10]\n",
      " [ -5.3263e-09]\n",
      " [ -5.4869e-09]\n",
      " [ -3.7704e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0077]\n",
      " [-0.3072]\n",
      " [-0.2931]\n",
      " [-0.1392]]\n",
      "lam1\n",
      "-0.0151934\n",
      "lam2\n",
      "-0.0152151\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-1.3328 -1.1651  0.9771]\n",
      " [-2.4514 -1.627  -0.5657]\n",
      " [-3.6185 -1.2272 -1.5689]\n",
      " [-4.429  -2.1802 -2.6372]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 1.3582  0.7359  1.3023]\n",
      " [ 4.5027 -1.2589  3.8629]\n",
      " [ 1.5519  2.8193 -1.1573]\n",
      " [ 0.6854  0.0268  1.8093]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.826155900955\n",
      "Training epoch 19000\n",
      "Iter: 20000\n",
      "D loss: 0.3394\n",
      "G_loss: 0.356\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[-0.7947 -0.5651  0.0156]\n",
      " [-1.5331 -0.9653 -1.544 ]\n",
      " [-2.2878 -1.122  -3.2147]\n",
      " [-2.5699 -2.4157 -3.8096]]\n",
      "bond real:\n",
      "[[ 0.      2.3842  0.      0.    ]\n",
      " [ 2.3842  0.      2.7942  0.    ]\n",
      " [ 0.      2.7942  0.      2.036 ]\n",
      " [ 0.      0.      2.036   0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   3.0057e+00   0.0000e+00   0.0000e+00]\n",
      " [  3.0057e+00   0.0000e+00   3.4723e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.4723e+00   0.0000e+00   2.1356e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.1356e+00   3.8147e-06]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.    -0.938]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.938 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -1.3327e-08]\n",
      " [ -1.3423e-08]\n",
      " [ -4.3052e-08]\n",
      " [ -4.1697e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0327]\n",
      " [-0.1319]\n",
      " [-0.1809]\n",
      " [-0.1101]]\n",
      "angle loss real:\n",
      "[[ -2.2006e-09]\n",
      " [ -6.8135e-09]\n",
      " [ -6.4735e-09]\n",
      " [ -8.1535e-09]]\n",
      "angle loss fake:\n",
      "[[-0.009 ]\n",
      " [-0.2604]\n",
      " [-0.3106]\n",
      " [-0.1337]]\n",
      "lam1\n",
      "-0.0154044\n",
      "lam2\n",
      "-0.0150957\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[-0.8033 -0.5575  0.047 ]\n",
      " [-1.5195 -0.9628 -1.543 ]\n",
      " [-2.231  -1.1399 -3.2262]\n",
      " [-2.603  -2.4164 -3.8279]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[  2.3137e+00   2.1523e+00  -9.3828e-01]\n",
      " [  4.1656e+00  -6.3879e-01   1.1431e+00]\n",
      " [  1.9654e+00   3.5668e+00  -2.7556e+00]\n",
      " [  8.2756e-01   2.0402e+00  -5.0086e-04]]\n",
      "0.821331977844\n",
      "Training epoch 20000\n",
      "Iter: 21000\n",
      "D loss: 0.3038\n",
      "G_loss: 0.6877\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 0.8417 -1.0751 -1.836 ]\n",
      " [ 0.1738 -1.3979 -3.3147]\n",
      " [-0.5429 -1.641  -5.1107]\n",
      " [-1.2519 -2.8818 -5.6993]]\n",
      "bond real:\n",
      "[[ 0.      2.3847  0.      0.    ]\n",
      " [ 2.3847  0.      2.7937  0.    ]\n",
      " [ 0.      2.7937  0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.0885  0.      0.    ]\n",
      " [ 3.0885  0.      3.5116  0.    ]\n",
      " [ 0.      3.5116  0.      2.1786]\n",
      " [ 0.      0.      2.1786  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.5794]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.5794 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -8.3504e-09]\n",
      " [ -5.8124e-08]\n",
      " [ -5.3519e-08]\n",
      " [ -2.5899e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0289]\n",
      " [-0.0881]\n",
      " [-0.071 ]\n",
      " [-0.0351]]\n",
      "angle loss real:\n",
      "[[ -2.2872e-10]\n",
      " [ -1.2229e-08]\n",
      " [ -8.3952e-09]\n",
      " [ -5.6643e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0089]\n",
      " [-0.2895]\n",
      " [-0.2932]\n",
      " [-0.1037]]\n",
      "lam1\n",
      "-0.0150024\n",
      "lam2\n",
      "-0.0147331\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 0.8284 -1.0877 -1.7846]\n",
      " [ 0.0771 -1.4555 -3.3418]\n",
      " [-0.5618 -1.7258 -5.1544]\n",
      " [-1.2693 -2.8849 -5.7044]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 2.2748  1.7559 -1.7589]\n",
      " [ 5.4112 -0.7668  0.44  ]\n",
      " [ 3.5775  2.8049 -4.749 ]\n",
      " [ 1.9925  2.0738 -1.7849]]\n",
      "0.832094907761\n",
      "Training epoch 21000\n",
      "Iter: 22000\n",
      "D loss: 0.4199\n",
      "G_loss: 0.3632\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.6467 -0.6767 -2.0151]\n",
      " [ 1.2644 -0.7825 -3.5703]\n",
      " [ 0.5273 -1.3823 -5.2348]\n",
      " [ 0.0526 -2.6524 -5.9619]]\n",
      "bond real:\n",
      "[[ 0.      2.3843  0.      0.    ]\n",
      " [ 2.3843  0.      2.7932  0.    ]\n",
      " [ 0.      2.7932  0.      2.0362]\n",
      " [ 0.      0.      2.0362  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.622   0.      0.    ]\n",
      " [ 2.622   0.      3.4853  0.    ]\n",
      " [ 0.      3.4853  0.      2.1981]\n",
      " [ 0.      0.      2.1981  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.7758]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.7758 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.1101e-08]\n",
      " [ -7.6319e-08]\n",
      " [ -5.0359e-08]\n",
      " [ -4.4409e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0343]\n",
      " [-0.0128]\n",
      " [-0.1844]\n",
      " [-0.0375]]\n",
      "angle loss real:\n",
      "[[ -3.2889e-10]\n",
      " [ -1.2602e-08]\n",
      " [ -6.4298e-09]\n",
      " [ -9.7749e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0126]\n",
      " [-0.3126]\n",
      " [-0.2813]\n",
      " [-0.1652]]\n",
      "lam1\n",
      "-0.015217\n",
      "lam2\n",
      "-0.015384\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.6368 -0.6823 -1.9949]\n",
      " [ 1.2151 -0.7899 -3.5771]\n",
      " [ 0.5202 -1.3966 -5.2656]\n",
      " [ 0.0962 -2.6628 -5.9403]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 1.4769  1.7944 -1.4928]\n",
      " [ 6.9604  0.3141  1.7362]\n",
      " [ 4.4336  3.3802 -4.7668]\n",
      " [ 2.4172  2.8616 -1.8511]]\n",
      "0.849979877472\n",
      "Training epoch 22000\n",
      "Iter: 23000\n",
      "D loss: 0.285\n",
      "G_loss: 0.6595\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.0797 -0.5267 -2.3625]\n",
      " [ 1.4497 -1.1943 -3.8874]\n",
      " [ 0.4378 -2.1043 -5.2165]\n",
      " [-0.2663 -2.9153 -6.1257]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7937  0.    ]\n",
      " [ 0.      2.7937  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   3.4017e+00   0.0000e+00   0.0000e+00]\n",
      " [  3.4017e+00   0.0000e+00   3.6097e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.6097e+00   0.0000e+00   2.8152e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.8152e+00   7.6294e-06]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.7069]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.7069 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -7.6705e-10]\n",
      " [ -8.5307e-08]\n",
      " [ -5.2234e-08]\n",
      " [ -2.7246e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0714]\n",
      " [-0.0099]\n",
      " [-0.1225]\n",
      " [-0.027 ]]\n",
      "angle loss real:\n",
      "[[ -2.4295e-10]\n",
      " [ -1.7393e-08]\n",
      " [ -3.1364e-09]\n",
      " [ -5.5555e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0091]\n",
      " [-0.2686]\n",
      " [-0.2896]\n",
      " [-0.1342]]\n",
      "lam1\n",
      "-0.0148308\n",
      "lam2\n",
      "-0.0147936\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.0685 -0.527  -2.333 ]\n",
      " [ 1.3727 -1.2019 -3.9231]\n",
      " [ 0.2852 -1.5502 -5.3532]\n",
      " [-0.2797 -2.9084 -6.151 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 2.4973  2.1361 -2.2187]\n",
      " [ 5.7476 -0.5507  0.1063]\n",
      " [ 5.2859  2.9795 -4.9327]\n",
      " [ 2.4208  2.6537 -2.1132]]\n",
      "0.843863010406\n",
      "Training epoch 23000\n",
      "Iter: 24000\n",
      "D loss: 0.3158\n",
      "G_loss: 0.872\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.5465 -0.6451 -2.9859]\n",
      " [ 1.9176 -1.3268 -4.5349]\n",
      " [ 1.0059 -1.8673 -5.8038]\n",
      " [ 0.3095 -3.1394 -6.4955]]\n",
      "bond real:\n",
      "[[ 0.      2.3837  0.      0.    ]\n",
      " [ 2.3837  0.      2.7934  0.    ]\n",
      " [ 0.      2.7934  0.      2.0362]\n",
      " [ 0.      0.      2.0362  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.2431  0.      0.    ]\n",
      " [ 3.2431  0.      2.8479  0.    ]\n",
      " [ 0.      2.8479  0.      1.8059]\n",
      " [ 0.      0.      1.8059  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     0.   ]]\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.     -0.8375]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8375 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.4609e-08]\n",
      " [ -6.5261e-08]\n",
      " [ -1.9928e-08]\n",
      " [ -5.0370e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0444]\n",
      " [-0.0396]\n",
      " [-0.0615]\n",
      " [-0.015 ]]\n",
      "angle loss real:\n",
      "[[ -1.2159e-10]\n",
      " [ -7.4518e-09]\n",
      " [ -4.7811e-09]\n",
      " [ -6.1789e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0102]\n",
      " [-0.2731]\n",
      " [-0.2993]\n",
      " [-0.122 ]]\n",
      "lam1\n",
      "-0.01449\n",
      "lam2\n",
      "-0.0152692\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.5171 -0.6705 -2.9287]\n",
      " [ 1.9242 -1.3536 -4.5079]\n",
      " [ 0.8887 -1.8369 -5.7866]\n",
      " [ 0.2967 -3.1427 -6.503 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 2.2964  1.6692 -2.9573]\n",
      " [ 6.0753 -0.9001 -0.4771]\n",
      " [ 6.0093  3.4703 -4.4951]\n",
      " [ 1.3198  2.5293 -2.8316]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.824743032455\n",
      "Training epoch 24000\n",
      "Iter: 25000\n",
      "D loss: 0.3539\n",
      "G_loss: 0.2124\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.4113 -0.9207 -2.9731]\n",
      " [ 1.7235 -1.4564 -4.7486]\n",
      " [ 1.1134 -1.9728 -5.9714]\n",
      " [ 0.5774 -3.1943 -6.6804]]\n",
      "bond real:\n",
      "[[ 0.      2.3834  0.      0.    ]\n",
      " [ 2.3834  0.      2.7929  0.    ]\n",
      " [ 0.      2.7929  0.      2.0362]\n",
      " [ 0.      0.      2.0362  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.9181  0.      0.    ]\n",
      " [ 3.9181  0.      2.09    0.    ]\n",
      " [ 0.      2.09    0.      2.5034]\n",
      " [ 0.      0.      2.5034  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.7657]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.7657 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.1225e-08]\n",
      " [ -6.4934e-08]\n",
      " [ -7.8927e-08]\n",
      " [ -6.8794e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0801]\n",
      " [-0.0406]\n",
      " [-0.0762]\n",
      " [-0.0432]]\n",
      "angle loss real:\n",
      "[[ -9.7964e-10]\n",
      " [ -4.7275e-09]\n",
      " [ -1.0778e-08]\n",
      " [ -9.6489e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0113]\n",
      " [-0.2798]\n",
      " [-0.2851]\n",
      " [-0.1279]]\n",
      "lam1\n",
      "-0.0146798\n",
      "lam2\n",
      "-0.0146701\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.3822 -0.9349 -2.9069]\n",
      " [ 1.7099 -1.4542 -4.7367]\n",
      " [ 1.1165 -1.9581 -5.9784]\n",
      " [ 0.5933 -3.252  -6.6128]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 0.1172  1.356  -2.4112]\n",
      " [ 5.955  -1.1095  0.4435]\n",
      " [ 5.8373  3.095  -4.1461]\n",
      " [ 1.0926  2.6105 -2.8922]]\n",
      "0.840436220169\n",
      "Training epoch 25000\n",
      "Iter: 26000\n",
      "D loss: 0.2652\n",
      "G_loss: 0.2003\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.0815 -0.4983 -1.8279]\n",
      " [ 1.5769 -0.8464 -3.5314]\n",
      " [ 1.0343 -1.3198 -5.1079]\n",
      " [ 0.5691 -2.3603 -5.9716]]\n",
      "bond real:\n",
      "[[ 0.      2.3836  0.      0.    ]\n",
      " [ 2.3836  0.      2.7936  0.    ]\n",
      " [ 0.      2.7936  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.1284  0.      0.    ]\n",
      " [ 3.1284  0.      2.921   0.    ]\n",
      " [ 0.      2.921   0.      2.17  ]\n",
      " [ 0.      0.      2.17    0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8523]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8523 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.6194e-08]\n",
      " [ -3.2280e-08]\n",
      " [ -4.7162e-08]\n",
      " [ -7.3033e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0201]\n",
      " [-0.115 ]\n",
      " [-0.0973]\n",
      " [-0.013 ]]\n",
      "angle loss real:\n",
      "[[ -3.2786e-11]\n",
      " [ -8.5614e-09]\n",
      " [ -1.3778e-08]\n",
      " [ -4.8878e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0121]\n",
      " [-0.2805]\n",
      " [-0.2859]\n",
      " [-0.1242]]\n",
      "lam1\n",
      "-0.0140702\n",
      "lam2\n",
      "-0.0148261\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.1026 -0.4731 -1.8571]\n",
      " [ 1.6498 -0.8517 -3.5128]\n",
      " [ 1.0718 -1.3097 -5.1179]\n",
      " [ 0.4965 -2.4458 -5.959 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 0.6264  3.3847 -1.6392]\n",
      " [ 4.8407 -0.7514  2.3076]\n",
      " [ 5.4648  2.9926 -3.3783]\n",
      " [ 0.6891  3.0178 -1.7108]]\n",
      "0.83084487915\n",
      "Training epoch 26000\n",
      "Iter: 27000\n",
      "D loss: 0.3183\n",
      "G_loss: 0.3799\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.3508 -0.7154 -1.718 ]\n",
      " [ 1.8978 -1.025  -3.2094]\n",
      " [ 1.3356 -1.7631 -4.9268]\n",
      " [ 0.8658 -2.7713 -5.8035]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7938  0.    ]\n",
      " [ 0.      2.7938  0.      2.0361]\n",
      " [ 0.      0.      2.0361  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.2685  0.      0.    ]\n",
      " [ 2.2685  0.      4.0455  0.    ]\n",
      " [ 0.      4.0455  0.      2.321 ]\n",
      " [ 0.      0.      2.321   0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8761]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8761 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.9100e-08]\n",
      " [ -6.1236e-08]\n",
      " [ -3.5572e-08]\n",
      " [ -6.9410e-08]]\n",
      "bond loss fake:\n",
      "[[-0.1194]\n",
      " [-0.0808]\n",
      " [-0.0606]\n",
      " [-0.1247]]\n",
      "angle loss real:\n",
      "[[ -4.1409e-10]\n",
      " [ -3.5836e-09]\n",
      " [ -1.1336e-08]\n",
      " [ -3.0968e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0124]\n",
      " [-0.2712]\n",
      " [-0.2789]\n",
      " [-0.1488]]\n",
      "lam1\n",
      "-0.0153756\n",
      "lam2\n",
      "-0.0148951\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.3551 -0.7062 -1.7262]\n",
      " [ 2.0503 -1.0477 -3.1542]\n",
      " [ 1.3522 -1.7073 -4.9488]\n",
      " [ 0.8    -2.8602 -5.7619]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 0.2617  2.9561 -0.7156]\n",
      " [ 6.7559 -0.7428  1.8338]\n",
      " [ 5.8037  3.0327 -3.1425]\n",
      " [-0.9217  3.083  -1.159 ]]\n",
      "0.824915885925\n",
      "Training epoch 27000\n",
      "Iter: 28000\n",
      "D loss: 0.2726\n",
      "G_loss: 0.1844\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.2191 -0.6272 -1.7778]\n",
      " [ 1.6395 -1.0694 -3.4543]\n",
      " [ 0.9252 -1.5404 -4.938 ]\n",
      " [ 0.6422 -2.489  -5.8585]]\n",
      "bond real:\n",
      "[[ 0.      2.3831  0.      0.    ]\n",
      " [ 2.3831  0.      2.7942  0.    ]\n",
      " [ 0.      2.7942  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.293   0.      0.    ]\n",
      " [ 3.293   0.      3.6913  0.    ]\n",
      " [ 0.      3.6913  0.      1.5764]\n",
      " [ 0.      0.      1.5764  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8948]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8948 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.3694e-08]\n",
      " [ -2.7858e-08]\n",
      " [ -3.4918e-08]\n",
      " [ -7.5575e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0354]\n",
      " [-0.1257]\n",
      " [-0.0784]\n",
      " [-0.1114]]\n",
      "angle loss real:\n",
      "[[ -3.3591e-10]\n",
      " [ -5.1235e-09]\n",
      " [ -8.9293e-09]\n",
      " [ -1.3043e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0127]\n",
      " [-0.3031]\n",
      " [-0.291 ]\n",
      " [-0.1512]]\n",
      "lam1\n",
      "-0.0143582\n",
      "lam2\n",
      "-0.0148502\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.2326 -0.57   -1.7393]\n",
      " [ 1.6359 -1.0604 -3.4083]\n",
      " [ 0.9683 -1.8568 -4.7906]\n",
      " [ 0.597  -2.6636 -5.901 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 0.0955  3.1734 -0.9622]\n",
      " [ 4.5771 -0.609   0.909 ]\n",
      " [ 5.7299  3.044  -3.1161]\n",
      " [ 0.3137  2.9772 -1.3538]]\n",
      "0.813898086548\n",
      "Training epoch 28000\n",
      "Iter: 29000\n",
      "D loss: 0.3309\n",
      "G_loss: 0.3471\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.2074 -0.7022 -1.3711]\n",
      " [ 1.6333 -1.205  -2.9505]\n",
      " [ 1.0035 -1.5529 -4.485 ]\n",
      " [ 0.8392 -2.4277 -5.7553]]\n",
      "bond real:\n",
      "[[ 0.      2.3836  0.      0.    ]\n",
      " [ 2.3836  0.      2.7933  0.    ]\n",
      " [ 0.      2.7933  0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.2484  0.      0.    ]\n",
      " [ 3.2484  0.      2.5412  0.    ]\n",
      " [ 0.      2.5412  0.      2.4545]\n",
      " [ 0.      0.      2.4545  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9085]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9085 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.3488e-08]\n",
      " [ -3.1764e-08]\n",
      " [ -9.7176e-08]\n",
      " [ -7.1483e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0163]\n",
      " [-0.1178]\n",
      " [-0.1728]\n",
      " [-0.0445]]\n",
      "angle loss real:\n",
      "[[ -1.0879e-09]\n",
      " [ -1.1889e-08]\n",
      " [ -7.0932e-09]\n",
      " [ -3.3345e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0135]\n",
      " [-0.2936]\n",
      " [-0.2891]\n",
      " [-0.1342]]\n",
      "lam1\n",
      "-0.0147936\n",
      "lam2\n",
      "-0.0150546\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.1993 -0.7571 -1.3857]\n",
      " [ 1.62   -1.1955 -3.0482]\n",
      " [ 0.9587 -1.5575 -4.5207]\n",
      " [ 0.8778 -2.3938 -5.764 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 0.1232  2.5125 -0.5726]\n",
      " [ 2.9661 -0.1157  1.6791]\n",
      " [ 5.4925  3.1314 -2.7907]\n",
      " [-0.8569  2.1456 -0.9432]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.830872058868\n",
      "Training epoch 29000\n",
      "Iter: 30000\n",
      "D loss: 0.2836\n",
      "G_loss: 0.4083\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.9217 -0.7395 -0.7151]\n",
      " [ 1.4411 -1.1982 -2.2459]\n",
      " [ 0.7307 -1.5223 -4.2048]\n",
      " [ 0.7822 -2.309  -5.4167]]\n",
      "bond real:\n",
      "[[ 0.      2.3837  0.      0.    ]\n",
      " [ 2.3837  0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.036 ]\n",
      " [ 0.      0.      2.036   0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.8137e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.8137e+00   0.0000e+00   4.7075e+00   0.0000e+00]\n",
      " [  0.0000e+00   4.7075e+00   0.0000e+00   1.7210e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.7210e+00   7.6294e-06]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8388]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8388 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.1038e-09]\n",
      " [ -3.5152e-08]\n",
      " [ -6.2286e-08]\n",
      " [ -8.7998e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0736]\n",
      " [-0.1216]\n",
      " [-0.0557]\n",
      " [-0.1307]]\n",
      "angle loss real:\n",
      "[[ -3.2486e-09]\n",
      " [ -9.1455e-09]\n",
      " [ -8.0733e-09]\n",
      " [ -4.9115e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0111]\n",
      " [-0.268 ]\n",
      " [-0.3084]\n",
      " [-0.1122]]\n",
      "lam1\n",
      "-0.015269\n",
      "lam2\n",
      "-0.0149768\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.8925 -0.7599 -0.6751]\n",
      " [ 1.389  -1.1312 -2.3252]\n",
      " [ 0.7139 -1.4979 -4.1612]\n",
      " [ 0.8506 -2.3191 -5.3998]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-0.6124  1.4626  0.5411]\n",
      " [ 3.2941  0.2321  1.4595]\n",
      " [ 5.3757  3.3557 -2.1554]\n",
      " [-0.1214  2.0945 -0.7115]]\n",
      "0.834578037262\n",
      "Training epoch 30000\n",
      "Iter: 31000\n",
      "D loss: 0.342\n",
      "G_loss: 0.7778\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.7489 -0.5151 -0.6789]\n",
      " [ 1.1748 -0.9848 -2.2951]\n",
      " [ 0.4145 -1.262  -3.9419]\n",
      " [ 0.427  -1.9452 -5.2752]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7938  0.    ]\n",
      " [ 0.      2.7938  0.      2.0354]\n",
      " [ 0.      0.      2.0354  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.333   0.      0.    ]\n",
      " [ 3.333   0.      3.3731  0.    ]\n",
      " [ 0.      3.3731  0.      2.0775]\n",
      " [ 0.      0.      2.0775  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8091]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8091 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.0976e-08]\n",
      " [ -5.5091e-08]\n",
      " [ -3.4253e-08]\n",
      " [ -4.3956e-08]]\n",
      "bond loss fake:\n",
      "[[-0.035 ]\n",
      " [-0.0555]\n",
      " [-0.0354]\n",
      " [-0.0323]]\n",
      "angle loss real:\n",
      "[[ -4.8216e-09]\n",
      " [ -5.0061e-09]\n",
      " [ -1.6691e-08]\n",
      " [ -1.6943e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0119]\n",
      " [-0.3019]\n",
      " [-0.3118]\n",
      " [-0.1399]]\n",
      "lam1\n",
      "-0.0143559\n",
      "lam2\n",
      "-0.0149557\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.7378 -0.4779 -0.6327]\n",
      " [ 1.1228 -0.967  -2.3713]\n",
      " [ 0.4171 -1.251  -3.9488]\n",
      " [ 0.5356 -1.8483 -5.298 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-0.8123  1.5771  0.828 ]\n",
      " [ 3.1079 -0.016   0.9028]\n",
      " [ 5.3718  3.436  -2.0242]\n",
      " [-0.445   2.2373 -0.3599]]\n",
      "0.829133987427\n",
      "Training epoch 31000\n",
      "Iter: 32000\n",
      "D loss: 0.3341\n",
      "G_loss: 0.2409\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.8756 -0.4661 -0.6036]\n",
      " [ 1.3353 -0.9475 -2.1994]\n",
      " [ 0.65   -1.4296 -3.9077]\n",
      " [ 0.5289 -2.5534 -4.9134]]\n",
      "bond real:\n",
      "[[ 0.      2.3834  0.      0.    ]\n",
      " [ 2.3834  0.      2.7925  0.    ]\n",
      " [ 0.      2.7925  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.0946  0.      0.    ]\n",
      " [ 3.0946  0.      3.4012  0.    ]\n",
      " [ 0.      3.4012  0.      2.4078]\n",
      " [ 0.      0.      2.4078  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     0.   ]]\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.     -0.8398]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8398 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -9.2185e-09]\n",
      " [ -3.0164e-08]\n",
      " [ -7.4565e-08]\n",
      " [ -9.1429e-09]]\n",
      "bond loss fake:\n",
      "[[-0.0804]\n",
      " [-0.0115]\n",
      " [-0.0764]\n",
      " [-0.0511]]\n",
      "angle loss real:\n",
      "[[ -4.1659e-09]\n",
      " [ -1.1623e-08]\n",
      " [ -1.4675e-08]\n",
      " [ -3.5261e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0132]\n",
      " [-0.2928]\n",
      " [-0.3075]\n",
      " [-0.1331]]\n",
      "lam1\n",
      "-0.0151815\n",
      "lam2\n",
      "-0.015131\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.8779 -0.493  -0.6156]\n",
      " [ 1.2864 -0.8953 -2.2022]\n",
      " [ 0.7381 -1.4325 -3.9042]\n",
      " [ 0.4694 -2.5402 -4.9803]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-0.771   1.8677  0.4066]\n",
      " [ 2.9898  0.1559  1.0695]\n",
      " [ 5.7508  3.3195 -1.948 ]\n",
      " [-0.5269  2.3426 -0.4637]]\n",
      "0.832160949707\n",
      "Training epoch 32000\n",
      "Iter: 33000\n",
      "D loss: 0.3368\n",
      "G_loss: 0.7794\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.7461 -0.6127 -1.1462]\n",
      " [ 1.1694 -0.9815 -2.541 ]\n",
      " [ 0.5741 -1.3678 -4.287 ]\n",
      " [ 0.4947 -2.4513 -5.5822]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7933  0.    ]\n",
      " [ 0.      2.7933  0.      2.0363]\n",
      " [ 0.      0.      2.0363  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.7118  0.      0.    ]\n",
      " [ 2.7118  0.      3.1071  0.    ]\n",
      " [ 0.      3.1071  0.      3.0576]\n",
      " [ 0.      0.      3.0576  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8601]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8601 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.5898e-08]\n",
      " [ -6.4013e-08]\n",
      " [ -3.8756e-08]\n",
      " [ -2.4477e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0403]\n",
      " [-0.0433]\n",
      " [-0.0444]\n",
      " [-0.1028]]\n",
      "angle loss real:\n",
      "[[ -7.3910e-10]\n",
      " [ -3.6189e-09]\n",
      " [ -8.0667e-09]\n",
      " [ -1.7411e-09]]\n",
      "angle loss fake:\n",
      "[[-0.013 ]\n",
      " [-0.2948]\n",
      " [-0.3199]\n",
      " [-0.1656]]\n",
      "lam1\n",
      "-0.0150456\n",
      "lam2\n",
      "-0.0153085\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.7607 -0.572  -1.1389]\n",
      " [ 1.2246 -0.9976 -2.6052]\n",
      " [ 0.594  -1.3632 -4.2666]\n",
      " [ 0.4698 -2.4308 -5.5764]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-1.4421  1.8581 -0.0742]\n",
      " [ 2.5668  0.3886  0.577 ]\n",
      " [ 6.2595  3.4256 -2.0361]\n",
      " [-0.7383  2.6353 -0.6311]]\n",
      "0.817502975464\n",
      "Training epoch 33000\n",
      "Iter: 34000\n",
      "D loss: 0.3228\n",
      "G_loss: 0.2998\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.2924 -0.6113 -1.4252]\n",
      " [ 1.7215 -1.104  -3.1207]\n",
      " [ 1.2667 -1.5817 -4.6509]\n",
      " [ 1.2953 -2.1319 -6.0254]]\n",
      "bond real:\n",
      "[[ 0.      2.3848  0.      0.    ]\n",
      " [ 2.3848  0.      2.7931  0.    ]\n",
      " [ 0.      2.7931  0.      2.0353]\n",
      " [ 0.      0.      2.0353  0.    ]]\n",
      "bond fake:\n",
      "[[ -9.5367e-07   3.2582e+00   0.0000e+00   0.0000e+00]\n",
      " [  3.2582e+00   0.0000e+00   3.1985e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.1985e+00   0.0000e+00   1.9539e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.9539e+00  -7.6294e-06]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.6107]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.6107 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.4052e-08]\n",
      " [ -2.5670e-08]\n",
      " [ -2.9440e-08]\n",
      " [ -3.5046e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0304]\n",
      " [-0.0208]\n",
      " [-0.0353]\n",
      " [-0.0374]]\n",
      "angle loss real:\n",
      "[[ -1.4274e-09]\n",
      " [ -7.4971e-09]\n",
      " [ -1.2290e-08]\n",
      " [ -4.7543e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0084]\n",
      " [-0.2619]\n",
      " [-0.3229]\n",
      " [-0.1307]]\n",
      "lam1\n",
      "-0.0145854\n",
      "lam2\n",
      "-0.0152215\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.322  -0.5837 -1.4642]\n",
      " [ 1.6934 -1.0664 -3.1265]\n",
      " [ 1.1886 -1.626  -4.6258]\n",
      " [ 1.2714 -2.0887 -6.0418]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-0.9106  1.9705 -0.684 ]\n",
      " [ 3.0499  0.4547  1.8111]\n",
      " [ 6.7099  3.3446 -2.1226]\n",
      " [-2.0343  3.0908 -0.7717]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.83297419548\n",
      "Training epoch 34000\n",
      "Iter: 35000\n",
      "D loss: 0.3234\n",
      "G_loss: 0.7008\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.9885 -0.3954 -1.3465]\n",
      " [ 1.4474 -0.8389 -3.0626]\n",
      " [ 0.6869 -1.1851 -4.5326]\n",
      " [ 0.8479 -1.9007 -6.0147]]\n",
      "bond real:\n",
      "[[ 0.      2.3846  0.      0.    ]\n",
      " [ 2.3846  0.      2.7938  0.    ]\n",
      " [ 0.      2.7938  0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.5644  0.      0.    ]\n",
      " [ 3.5644  0.      2.6839  0.    ]\n",
      " [ 0.      2.6839  0.      1.279 ]\n",
      " [ 0.      0.      1.279   0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8444]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8444 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.9219e-08]\n",
      " [ -6.3906e-08]\n",
      " [ -1.2621e-08]\n",
      " [ -5.3992e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0484]\n",
      " [-0.0938]\n",
      " [-0.0657]\n",
      " [-0.0225]]\n",
      "angle loss real:\n",
      "[[ -9.5103e-11]\n",
      " [ -1.0028e-08]\n",
      " [ -9.2648e-09]\n",
      " [ -5.0346e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0138]\n",
      " [-0.2553]\n",
      " [-0.33  ]\n",
      " [-0.1424]]\n",
      "lam1\n",
      "-0.0152178\n",
      "lam2\n",
      "-0.015242\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.9857 -0.3928 -1.3351]\n",
      " [ 1.3816 -0.845  -3.0884]\n",
      " [ 0.6864 -1.1945 -4.5338]\n",
      " [ 0.9902 -0.932  -5.6234]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-1.0658  2.28   -0.541 ]\n",
      " [ 2.5679  0.6455  1.6674]\n",
      " [ 6.3257  3.743  -2.0665]\n",
      " [-2.0416  3.0981 -0.9247]]\n",
      "0.828808784485\n",
      "Training epoch 35000\n",
      "Iter: 36000\n",
      "D loss: 0.3345\n",
      "G_loss: 0.324\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.8688 -0.7867 -0.992 ]\n",
      " [ 1.385  -1.1878 -2.6468]\n",
      " [ 0.5796 -1.7219 -4.0982]\n",
      " [ 0.6435 -2.2114 -5.4739]]\n",
      "bond real:\n",
      "[[ 0.      2.3842  0.      0.    ]\n",
      " [ 2.3842  0.      2.7942  0.    ]\n",
      " [ 0.      2.7942  0.      2.0354]\n",
      " [ 0.      0.      2.0354  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.5075  0.      0.    ]\n",
      " [ 3.5075  0.      2.6924  0.    ]\n",
      " [ 0.      2.6924  0.      2.0621]\n",
      " [ 0.      0.      2.0621  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8402]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8402 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.8937e-08]\n",
      " [ -5.3556e-08]\n",
      " [ -3.8811e-08]\n",
      " [ -1.0104e-07]]\n",
      "bond loss fake:\n",
      "[[-0.011 ]\n",
      " [-0.0142]\n",
      " [-0.0657]\n",
      " [-0.0233]]\n",
      "angle loss real:\n",
      "[[ -4.0836e-09]\n",
      " [ -6.4699e-09]\n",
      " [ -1.3476e-08]\n",
      " [ -6.1448e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0136]\n",
      " [-0.2936]\n",
      " [-0.2936]\n",
      " [-0.1273]]\n",
      "lam1\n",
      "-0.0146943\n",
      "lam2\n",
      "-0.0149573\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.8736 -0.8048 -1.0161]\n",
      " [ 1.3935 -1.1586 -2.6885]\n",
      " [ 0.4026 -2.0737 -4.098 ]\n",
      " [ 0.7164 -2.1938 -5.5134]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-1.0007  1.9862 -0.4821]\n",
      " [ 1.8869  0.6512  2.0425]\n",
      " [ 6.4022  3.4355 -2.171 ]\n",
      " [-0.6358  2.6543 -1.0094]]\n",
      "0.840059041977\n",
      "Training epoch 36000\n",
      "Iter: 37000\n",
      "D loss: 0.3134\n",
      "G_loss: 0.7096\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.4888 -0.9321 -1.2103]\n",
      " [ 0.9748 -1.3605 -2.6645]\n",
      " [ 0.5005 -1.5893 -4.5753]\n",
      " [ 0.4253 -1.9807 -5.8977]]\n",
      "bond real:\n",
      "[[ 0.      2.3841  0.      0.    ]\n",
      " [ 2.3841  0.      2.7938  0.    ]\n",
      " [ 0.      2.7938  0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[  9.5367e-07   2.4021e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.4021e+00   0.0000e+00   4.7299e+00   0.0000e+00]\n",
      " [  0.0000e+00   4.7299e+00   0.0000e+00   2.3006e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.3006e+00   0.0000e+00]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9493]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9493 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -3.6276e-08]\n",
      " [ -3.3227e-08]\n",
      " [ -1.0839e-07]\n",
      " [ -4.1345e-08]]\n",
      "bond loss fake:\n",
      "[[-0.048 ]\n",
      " [-0.1155]\n",
      " [-0.0603]\n",
      " [-0.129 ]]\n",
      "angle loss real:\n",
      "[[ -7.1229e-10]\n",
      " [ -5.2425e-09]\n",
      " [ -1.4386e-08]\n",
      " [ -7.2305e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0147]\n",
      " [-0.2665]\n",
      " [-0.3018]\n",
      " [-0.1424]]\n",
      "lam1\n",
      "-0.014644\n",
      "lam2\n",
      "-0.0149659\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.5009 -0.9049 -1.2152]\n",
      " [ 0.9949 -1.299  -2.733 ]\n",
      " [ 0.5113 -1.594  -4.5674]\n",
      " [ 0.4295 -2.0329 -5.9791]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-1.3234  1.9145 -0.8976]\n",
      " [ 1.8835  0.2808  1.5127]\n",
      " [ 5.6947  3.2862 -2.3699]\n",
      " [-2.5931  2.8649 -1.035 ]]\n",
      "0.83750295639\n",
      "Training epoch 37000\n",
      "Iter: 38000\n",
      "D loss: 0.2845\n",
      "G_loss: 0.787\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.6268 -0.7522 -1.3568]\n",
      " [ 1.3071 -0.9214 -3.1408]\n",
      " [ 0.563  -1.2172 -4.7375]\n",
      " [ 0.9209 -1.2383 -6.3586]]\n",
      "bond real:\n",
      "[[ 0.      2.3843  0.      0.    ]\n",
      " [ 2.3843  0.      2.7934  0.    ]\n",
      " [ 0.      2.7934  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.5058  0.      0.    ]\n",
      " [ 3.5058  0.      3.3987  0.    ]\n",
      " [ 0.      3.3987  0.      2.8892]\n",
      " [ 0.      0.      2.8892  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.6141]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.6141 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.6764e-08]\n",
      " [ -5.2366e-08]\n",
      " [ -4.9144e-08]\n",
      " [ -6.4960e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0636]\n",
      " [-0.0848]\n",
      " [-0.075 ]\n",
      " [-0.1029]]\n",
      "angle loss real:\n",
      "[[ -6.9728e-10]\n",
      " [ -5.5093e-09]\n",
      " [ -8.3000e-09]\n",
      " [ -7.0515e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0131]\n",
      " [-0.309 ]\n",
      " [-0.3209]\n",
      " [-0.1356]]\n",
      "lam1\n",
      "-0.014384\n",
      "lam2\n",
      "-0.015155\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.6214 -0.7483 -1.3449]\n",
      " [ 1.189  -0.9435 -3.1274]\n",
      " [ 0.5495 -1.1194 -4.7546]\n",
      " [ 0.6802 -1.2322 -6.2376]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-0.8724  1.7212 -0.7672]\n",
      " [ 3.9562 -0.0569  1.5861]\n",
      " [ 5.9275  3.7017 -1.9285]\n",
      " [-0.9918  2.8956 -1.289 ]]\n",
      "0.840690851212\n",
      "Training epoch 38000\n",
      "Iter: 39000\n",
      "D loss: 0.3307\n",
      "G_loss: 0.812\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.7865 -0.4949 -1.2658]\n",
      " [ 1.2759 -0.7141 -3.0016]\n",
      " [ 0.5189 -0.9088 -4.6222]\n",
      " [ 0.7441 -0.8476 -6.1616]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7933  0.    ]\n",
      " [ 0.      2.7933  0.      2.0357]\n",
      " [ 0.      0.      2.0357  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.0723  0.      0.    ]\n",
      " [ 3.0723  0.      3.2592  0.    ]\n",
      " [ 0.      3.2592  0.      2.2699]\n",
      " [ 0.      0.      2.2699  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.   -0.86]\n",
      " [ 0.    0.    0.   -0.  ]\n",
      " [-0.   -0.86 -0.    0.  ]]\n",
      "bond loss real:\n",
      "[[ -6.7633e-09]\n",
      " [ -4.8897e-08]\n",
      " [ -5.5261e-08]\n",
      " [ -5.7290e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0405]\n",
      " [-0.0171]\n",
      " [-0.0638]\n",
      " [-0.1168]]\n",
      "angle loss real:\n",
      "[[ -3.0236e-10]\n",
      " [ -9.5988e-09]\n",
      " [ -7.1564e-09]\n",
      " [ -1.6806e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0092]\n",
      " [-0.3077]\n",
      " [-0.3067]\n",
      " [-0.1028]]\n",
      "lam1\n",
      "-0.014983\n",
      "lam2\n",
      "-0.0149607\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.7666 -0.5555 -1.2712]\n",
      " [ 1.2419 -0.7405 -3.0838]\n",
      " [ 0.5886 -0.6782 -4.5833]\n",
      " [ 0.7743 -0.8556 -6.1856]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-0.1449  1.7664 -0.2694]\n",
      " [ 3.8661 -0.0627  1.7133]\n",
      " [ 5.8893  3.9338 -1.4131]\n",
      " [-1.1423  3.3415 -0.9173]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.838250160217\n",
      "Training epoch 39000\n",
      "Iter: 40000\n",
      "D loss: 0.3403\n",
      "G_loss: 0.8026\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.9148 -0.7933 -1.6911]\n",
      " [ 1.3376 -0.9528 -3.4765]\n",
      " [ 0.8959 -1.1657 -4.9452]\n",
      " [ 1.3825 -1.401  -6.529 ]]\n",
      "bond real:\n",
      "[[ -4.7684e-07   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   2.0351e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0351e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[ 0.      3.4743  0.      0.    ]\n",
      " [ 3.4743  0.      2.6782  0.    ]\n",
      " [ 0.      2.6782  0.      2.5368]\n",
      " [ 0.      0.      2.5368  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.7238]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.7238 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -4.9101e-09]\n",
      " [ -4.2851e-08]\n",
      " [ -5.0929e-08]\n",
      " [ -7.7974e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0375]\n",
      " [-0.1202]\n",
      " [-0.0457]\n",
      " [-0.0729]]\n",
      "angle loss real:\n",
      "[[ -3.1134e-11]\n",
      " [ -1.0065e-08]\n",
      " [ -2.0499e-08]\n",
      " [ -4.9603e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0103]\n",
      " [-0.2964]\n",
      " [-0.2878]\n",
      " [-0.1363]]\n",
      "lam1\n",
      "-0.0149148\n",
      "lam2\n",
      "-0.015054\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.8827 -0.861  -1.6701]\n",
      " [ 1.4624 -0.9209 -3.359 ]\n",
      " [ 1.0888 -1.6451 -5.0366]\n",
      " [ 1.4249 -1.308  -6.5225]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 0.7501  1.3739 -0.5972]\n",
      " [ 5.5453 -0.6319  2.0133]\n",
      " [ 5.9316  3.5654 -2.0637]\n",
      " [-0.9833  2.4714 -1.3732]]\n",
      "0.837762117386\n",
      "Training epoch 40000\n",
      "Iter: 41000\n",
      "D loss: 0.3495\n",
      "G_loss: 0.1539\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.6415 -0.5132 -2.1933]\n",
      " [ 1.1666 -0.5602 -4.0367]\n",
      " [ 0.8376 -0.5674 -5.6471]\n",
      " [ 1.217  -1.0458 -7.1523]]\n",
      "bond real:\n",
      "[[ 0.      2.3841  0.      0.    ]\n",
      " [ 2.3841  0.      2.7936  0.    ]\n",
      " [ 0.      2.7936  0.      2.0349]\n",
      " [ 0.      0.      2.0349  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.2022  0.      0.    ]\n",
      " [ 3.2022  0.      3.1008  0.    ]\n",
      " [ 0.      3.1008  0.      1.1738]\n",
      " [ 0.      0.      1.1738  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9985]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9985 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -3.4394e-08]\n",
      " [ -3.4346e-08]\n",
      " [ -4.8654e-08]\n",
      " [ -1.3936e-08]]\n",
      "bond loss fake:\n",
      "[[-0.038 ]\n",
      " [-0.0772]\n",
      " [-0.0585]\n",
      " [-0.0573]]\n",
      "angle loss real:\n",
      "[[ -1.0926e-10]\n",
      " [ -1.1968e-08]\n",
      " [ -9.1692e-09]\n",
      " [ -1.7825e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0123]\n",
      " [-0.3068]\n",
      " [-0.2946]\n",
      " [-0.1131]]\n",
      "lam1\n",
      "-0.0147321\n",
      "lam2\n",
      "-0.0149849\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.6293 -0.5422 -2.189 ]\n",
      " [ 1.2029 -0.5761 -3.9351]\n",
      " [ 0.9798 -0.5523 -5.6248]\n",
      " [ 1.1452 -1.051  -7.1575]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-1.1075  1.6815 -1.5563]\n",
      " [ 7.7778 -0.4102  1.6818]\n",
      " [ 5.5829  4.1786 -2.2617]\n",
      " [-1.7716  3.142  -1.8675]]\n",
      "0.81476688385\n",
      "Training epoch 41000\n",
      "Iter: 42000\n",
      "D loss: 0.3612\n",
      "G_loss: 0.1992\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.1097 -0.2227 -2.6239]\n",
      " [ 0.5913 -0.2932 -4.3826]\n",
      " [-0.1296 -0.5091 -5.9723]\n",
      " [ 0.2154 -0.3808 -7.5625]]\n",
      "bond real:\n",
      "[[ 0.      2.384   0.      0.    ]\n",
      " [ 2.384   0.      2.7932  0.    ]\n",
      " [ 0.      2.7932  0.      2.0363]\n",
      " [ 0.      0.      2.0363  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.5994  0.      0.    ]\n",
      " [ 3.5994  0.      2.947   0.    ]\n",
      " [ 0.      2.947   0.      2.8602]\n",
      " [ 0.      0.      2.8602  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.7436]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.7436 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.1469e-08]\n",
      " [ -4.9474e-08]\n",
      " [ -4.1564e-08]\n",
      " [ -4.6092e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0635]\n",
      " [-0.0142]\n",
      " [-0.0582]\n",
      " [-0.0433]]\n",
      "angle loss real:\n",
      "[[ -3.4305e-09]\n",
      " [ -2.0235e-08]\n",
      " [ -8.4273e-09]\n",
      " [ -1.3220e-08]]\n",
      "angle loss fake:\n",
      "[[-0.0097]\n",
      " [-0.2975]\n",
      " [-0.306 ]\n",
      " [-0.1265]]\n",
      "lam1\n",
      "-0.0143724\n",
      "lam2\n",
      "-0.0153401\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.123  -0.2115 -2.6492]\n",
      " [ 0.5801 -0.2961 -4.3464]\n",
      " [-0.0958 -0.9952 -5.9732]\n",
      " [ 0.2962 -0.3681 -7.5579]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ -2.7408   1.3172  -1.5524]\n",
      " [ 10.0089  -0.1278   1.6415]\n",
      " [  4.5193   4.4081  -3.1945]\n",
      " [ -1.9887   2.5157  -2.2697]]\n",
      "0.83789396286\n",
      "Training epoch 42000\n",
      "Iter: 43000\n",
      "D loss: 0.4356\n",
      "G_loss: 1.238\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.3858 -0.3301 -2.5236]\n",
      " [ 0.6592 -0.5735 -4.224 ]\n",
      " [-0.0104 -1.3012 -5.8388]\n",
      " [-0.0587 -0.5445 -6.6796]]\n",
      "bond real:\n",
      "[[ 0.      2.3842  0.      0.    ]\n",
      " [ 2.3842  0.      2.793   0.    ]\n",
      " [ 0.      2.793   0.      2.0359]\n",
      " [ 0.      0.      2.0359  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.6438  0.      0.    ]\n",
      " [ 3.6438  0.      2.8655  0.    ]\n",
      " [ 0.      2.8655  0.      2.7212]\n",
      " [ 0.      0.      2.7212  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.7281]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.7281 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -7.6060e-09]\n",
      " [ -1.4058e-07]\n",
      " [ -4.1042e-08]\n",
      " [ -4.3312e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0408]\n",
      " [-0.0333]\n",
      " [-0.0386]\n",
      " [-0.0367]]\n",
      "angle loss real:\n",
      "[[ -1.2193e-09]\n",
      " [ -3.8376e-09]\n",
      " [ -1.4243e-08]\n",
      " [ -8.4947e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0115]\n",
      " [-0.2807]\n",
      " [-0.3514]\n",
      " [-0.1262]]\n",
      "lam1\n",
      "-0.0162769\n",
      "lam2\n",
      "-0.0153005\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.3891 -0.3519 -2.5769]\n",
      " [ 0.6953 -0.537  -4.2152]\n",
      " [-0.2152 -0.6466 -5.6817]\n",
      " [-0.0384 -1.3037 -7.2366]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-1.7113  1.6357 -2.1968]\n",
      " [ 8.9515 -0.3635  1.7579]\n",
      " [ 4.6396  4.1907 -3.2474]\n",
      " [-1.9528  2.3268 -2.5201]]\n",
      "0.823213100433\n",
      "Training epoch 43000\n",
      "Iter: 44000\n",
      "D loss: 0.3127\n",
      "G_loss: 0.3689\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.1363 -0.556  -2.1834]\n",
      " [ 0.4183 -0.7439 -3.8657]\n",
      " [-0.0727 -1.2733 -5.4661]\n",
      " [-0.3629 -0.9829 -6.9776]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7932  0.    ]\n",
      " [ 0.      2.7932  0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.3634  0.      0.    ]\n",
      " [ 3.3634  0.      3.3185  0.    ]\n",
      " [ 0.      3.3185  0.      2.4914]\n",
      " [ 0.      0.      2.4914  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9127]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9127 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -8.2050e-09]\n",
      " [ -7.0965e-08]\n",
      " [ -6.5305e-08]\n",
      " [ -9.5289e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0377]\n",
      " [-0.0888]\n",
      " [-0.0475]\n",
      " [-0.0192]]\n",
      "angle loss real:\n",
      "[[ -8.5897e-10]\n",
      " [ -4.7710e-09]\n",
      " [ -1.2620e-09]\n",
      " [ -1.4434e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0125]\n",
      " [-0.2609]\n",
      " [-0.3083]\n",
      " [-0.1234]]\n",
      "lam1\n",
      "-0.0144941\n",
      "lam2\n",
      "-0.0152682\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.1332 -0.5341 -2.1728]\n",
      " [ 0.3999 -0.7534 -3.9103]\n",
      " [-0.2928 -0.6077 -5.3915]\n",
      " [-0.2574 -0.8887 -6.9645]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-1.8606  1.0349 -1.4725]\n",
      " [ 7.2451 -0.1048  2.4604]\n",
      " [ 4.2551  4.1857 -2.8429]\n",
      " [-2.018   1.3865 -1.6951]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.829951047897\n",
      "Training epoch 44000\n",
      "Iter: 45000\n",
      "D loss: 0.2804\n",
      "G_loss: 0.2292\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.2905 -0.5133 -2.4778]\n",
      " [ 0.6624 -0.8292 -4.072 ]\n",
      " [-0.1498 -0.7082 -5.7112]\n",
      " [-0.1219 -1.0765 -7.3424]]\n",
      "bond real:\n",
      "[[ 0.      2.3846  0.      0.    ]\n",
      " [ 2.3846  0.      2.7933  0.    ]\n",
      " [ 0.      2.7933  0.      2.0355]\n",
      " [ 0.      0.      2.0355  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.7872  0.      0.    ]\n",
      " [ 2.7872  0.      3.3379  0.    ]\n",
      " [ 0.      3.3379  0.      2.8885]\n",
      " [ 0.      0.      2.8885  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9476]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9476 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -8.0791e-09]\n",
      " [ -8.4651e-08]\n",
      " [ -2.4226e-08]\n",
      " [ -7.8093e-08]]\n",
      "bond loss fake:\n",
      "[[-0.048 ]\n",
      " [-0.0491]\n",
      " [-0.0652]\n",
      " [-0.0987]]\n",
      "angle loss real:\n",
      "[[ -2.0878e-10]\n",
      " [ -2.8530e-09]\n",
      " [ -2.8077e-09]\n",
      " [ -2.8939e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0111]\n",
      " [-0.2877]\n",
      " [-0.2998]\n",
      " [-0.1028]]\n",
      "lam1\n",
      "-0.0148364\n",
      "lam2\n",
      "-0.0147657\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.2801 -0.5212 -2.4644]\n",
      " [ 0.6503 -0.8853 -4.0927]\n",
      " [-0.0984 -0.6817 -5.7578]\n",
      " [-0.1245 -1.1243 -7.3748]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-3.3612  0.7516 -1.7175]\n",
      " [ 5.9599 -0.4558  2.5694]\n",
      " [ 4.334   4.3369 -3.3217]\n",
      " [-3.2787  0.8642 -1.5704]]\n",
      "0.829483985901\n",
      "Training epoch 45000\n",
      "Iter: 46000\n",
      "D loss: 0.318\n",
      "G_loss: 0.7531\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.3011 -0.2713 -2.4436]\n",
      " [ 0.6257 -0.4489 -3.9973]\n",
      " [-0.1667 -0.2693 -5.6855]\n",
      " [-0.1518 -0.6684 -7.102 ]]\n",
      "bond real:\n",
      "[[ 0.      2.3842  0.      0.    ]\n",
      " [ 2.3842  0.      2.7934  0.    ]\n",
      " [ 0.      2.7934  0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.5775  0.      0.    ]\n",
      " [ 2.5775  0.      4.1943  0.    ]\n",
      " [ 0.      4.1943  0.      2.1839]\n",
      " [ 0.      0.      2.1839  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8664]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8664 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.3750e-08]\n",
      " [ -2.2936e-08]\n",
      " [ -6.7838e-08]\n",
      " [ -5.8265e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0116]\n",
      " [-0.021 ]\n",
      " [-0.0482]\n",
      " [-0.0351]]\n",
      "angle loss real:\n",
      "[[ -8.2957e-10]\n",
      " [ -1.7897e-08]\n",
      " [ -8.6086e-09]\n",
      " [ -1.5755e-08]]\n",
      "angle loss fake:\n",
      "[[-0.0121]\n",
      " [-0.2915]\n",
      " [-0.3067]\n",
      " [-0.1001]]\n",
      "lam1\n",
      "-0.0143804\n",
      "lam2\n",
      "-0.0149301\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.2889 -0.3075 -2.4793]\n",
      " [ 0.6635 -0.3707 -3.9738]\n",
      " [-0.1115 -0.3079 -5.6651]\n",
      " [-0.1118 -0.5552 -7.1481]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.0758  1.1054 -1.8994]\n",
      " [ 7.1504  0.1097  1.564 ]\n",
      " [ 3.0675  5.0072 -2.6913]\n",
      " [-2.6251  0.7776 -1.6903]]\n",
      "0.833194971085\n",
      "Training epoch 46000\n",
      "Iter: 47000\n",
      "D loss: 0.3838\n",
      "G_loss: 0.4012\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.1997 -0.0668 -3.124 ]\n",
      " [ 0.3983 -0.3807 -4.6773]\n",
      " [-0.21   -0.6428 -6.4495]\n",
      " [-0.4409 -0.5092 -7.7094]]\n",
      "bond real:\n",
      "[[ 0.      2.3835  0.      0.    ]\n",
      " [ 2.3835  0.      2.7931  0.    ]\n",
      " [ 0.      2.7931  0.      2.0362]\n",
      " [ 0.      0.      2.0362  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.3936  0.      0.    ]\n",
      " [ 3.3936  0.      2.8414  0.    ]\n",
      " [ 0.      2.8414  0.      2.287 ]\n",
      " [ 0.      0.      2.287   0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.7852]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.7852 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -7.4363e-08]\n",
      " [ -4.3849e-08]\n",
      " [ -1.2650e-07]\n",
      " [ -4.5824e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0268]\n",
      " [-0.0338]\n",
      " [-0.0238]\n",
      " [-0.0863]]\n",
      "angle loss real:\n",
      "[[ -1.0817e-09]\n",
      " [ -8.1339e-09]\n",
      " [ -6.3230e-09]\n",
      " [ -4.6532e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0116]\n",
      " [-0.2943]\n",
      " [-0.3191]\n",
      " [-0.1214]]\n",
      "lam1\n",
      "-0.0161153\n",
      "lam2\n",
      "-0.0149542\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.1971 -0.081  -3.1073]\n",
      " [ 0.4269 -0.2571 -4.7624]\n",
      " [-0.4252  0.0264 -6.2309]\n",
      " [-0.3611 -0.3527 -7.7467]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-3.8699  1.0794 -1.8629]\n",
      " [ 4.9727  0.658   1.4814]\n",
      " [ 2.9061  4.776  -3.711 ]\n",
      " [-2.364   1.0728 -2.3233]]\n",
      "0.842415094376\n",
      "Training epoch 47000\n",
      "Iter: 48000\n",
      "D loss: 0.3079\n",
      "G_loss: 0.6628\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.1588  0.1996 -3.2902]\n",
      " [ 0.2659  0.1298 -4.9305]\n",
      " [-0.672   0.2213 -6.2151]\n",
      " [-0.6519 -0.1389 -7.6926]]\n",
      "bond real:\n",
      "[[ 0.      2.3834  0.      0.    ]\n",
      " [ 2.3834  0.      2.7939  0.    ]\n",
      " [ 0.      2.7939  0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.1351  0.      0.    ]\n",
      " [ 3.1351  0.      2.8042  0.    ]\n",
      " [ 0.      2.8042  0.      2.5152]\n",
      " [ 0.      0.      2.5152  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.7787]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.7787 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -8.5389e-09]\n",
      " [ -3.0816e-08]\n",
      " [ -5.6771e-08]\n",
      " [ -5.8311e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0418]\n",
      " [-0.0109]\n",
      " [-0.0708]\n",
      " [-0.1131]]\n",
      "angle loss real:\n",
      "[[ -2.2565e-10]\n",
      " [ -1.2155e-08]\n",
      " [ -5.1620e-09]\n",
      " [ -5.3071e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0105]\n",
      " [-0.2957]\n",
      " [-0.3035]\n",
      " [-0.1504]]\n",
      "lam1\n",
      "-0.015586\n",
      "lam2\n",
      "-0.0150361\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.1657  0.245  -3.2975]\n",
      " [ 0.2594  0.0666 -4.8302]\n",
      " [-0.6631  0.1638 -6.1773]\n",
      " [-0.6679 -0.151  -7.7047]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.4271  1.7961 -2.4754]\n",
      " [ 5.7835  0.4016  1.2487]\n",
      " [ 1.5556  4.9445 -3.0975]\n",
      " [-3.8212  0.7936 -2.0697]]\n",
      "0.824976921082\n",
      "Training epoch 48000\n",
      "Iter: 49000\n",
      "D loss: 0.3906\n",
      "G_loss: 0.3335\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 0.738   0.5228 -3.3144]\n",
      " [-0.2146  0.3667 -4.7542]\n",
      " [-1.0527  0.4596 -6.2994]\n",
      " [-0.8459  0.4172 -7.7686]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.7941  0.    ]\n",
      " [ 0.      2.7941  0.      2.036 ]\n",
      " [ 0.      0.      2.036   0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.4712  0.      0.    ]\n",
      " [ 2.4712  0.      3.5365  0.    ]\n",
      " [ 0.      3.5365  0.      1.6457]\n",
      " [ 0.      0.      1.6457  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8656]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8656 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.0385e-08]\n",
      " [ -2.6485e-08]\n",
      " [ -6.2447e-08]\n",
      " [ -4.8465e-08]]\n",
      "bond loss fake:\n",
      "[[-0.012 ]\n",
      " [-0.0163]\n",
      " [-0.0602]\n",
      " [-0.1565]]\n",
      "angle loss real:\n",
      "[[ -1.4838e-09]\n",
      " [ -5.7046e-09]\n",
      " [ -7.5945e-09]\n",
      " [ -1.0890e-08]]\n",
      "angle loss fake:\n",
      "[[-0.0135]\n",
      " [-0.2638]\n",
      " [-0.3096]\n",
      " [-0.1521]]\n",
      "lam1\n",
      "-0.0156\n",
      "lam2\n",
      "-0.0154314\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 0.7053  0.4361 -3.2688]\n",
      " [-0.1815  0.4022 -4.7654]\n",
      " [-1.0264  0.5027 -6.2968]\n",
      " [-0.8395  0.4824 -7.8008]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.7994  1.864  -2.5667]\n",
      " [ 7.7905  1.1303  0.8124]\n",
      " [-0.1831  5.0849 -2.6655]\n",
      " [-2.6816  1.3892 -2.7088]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.834118843079\n",
      "Training epoch 49000\n",
      "Iter: 50000\n",
      "D loss: 0.3597\n",
      "G_loss: 0.3098\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.4023  1.3426 -3.0463]\n",
      " [ 0.5939  0.8057 -4.2779]\n",
      " [-0.1029  0.4041 -5.9402]\n",
      " [-0.3348  0.012  -7.2281]]\n",
      "bond real:\n",
      "[[ 0.      2.3846  0.      0.    ]\n",
      " [ 2.3846  0.      2.7934  0.    ]\n",
      " [ 0.      2.7934  0.      2.0359]\n",
      " [ 0.      0.      2.0359  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.6186  0.      0.    ]\n",
      " [ 2.6186  0.      2.9963  0.    ]\n",
      " [ 0.      2.9963  0.      2.0005]\n",
      " [ 0.      0.      2.0005  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9537]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9537 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -7.9620e-09]\n",
      " [ -4.6778e-08]\n",
      " [ -6.4949e-08]\n",
      " [ -4.3733e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0066]\n",
      " [-0.0829]\n",
      " [-0.1392]\n",
      " [-0.0671]]\n",
      "angle loss real:\n",
      "[[ -5.7306e-10]\n",
      " [ -9.6833e-09]\n",
      " [ -6.0741e-09]\n",
      " [ -2.8260e-09]]\n",
      "angle loss fake:\n",
      "[[-0.013 ]\n",
      " [-0.2781]\n",
      " [-0.2954]\n",
      " [-0.1303]]\n",
      "lam1\n",
      "-0.0147833\n",
      "lam2\n",
      "-0.015021\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  1.4085e+00   1.2777e+00  -3.0457e+00]\n",
      " [  5.9249e-01   8.4790e-01  -4.3259e+00]\n",
      " [ -1.0594e-01   4.5571e-01  -5.9585e+00]\n",
      " [ -3.5768e-01   1.8612e-03  -7.2691e+00]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.5738  2.5188 -3.1587]\n",
      " [ 2.9484  1.7683 -0.7929]\n",
      " [ 1.3073  5.915  -2.8602]\n",
      " [-2.7278  2.4927 -2.868 ]]\n",
      "0.845476865768\n",
      "Training epoch 50000\n",
      "Iter: 51000\n",
      "D loss: 0.3693\n",
      "G_loss: 0.2699\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.4723  1.3488 -2.6906]\n",
      " [ 0.8071  1.0185 -4.1654]\n",
      " [-0.0234  0.972  -5.6922]\n",
      " [-0.0645  1.1207 -7.1565]]\n",
      "bond real:\n",
      "[[ 0.      2.3844  0.      0.    ]\n",
      " [ 2.3844  0.      2.7927  0.    ]\n",
      " [ 0.      2.7927  0.      2.0362]\n",
      " [ 0.      0.      2.0362  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.5206  0.      0.    ]\n",
      " [ 3.5206  0.      3.0022  0.    ]\n",
      " [ 0.      3.0022  0.      2.284 ]\n",
      " [ 0.      0.      2.284   0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8778]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8778 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.2738e-08]\n",
      " [ -5.3436e-08]\n",
      " [ -4.6088e-08]\n",
      " [ -4.3039e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0228]\n",
      " [-0.0408]\n",
      " [-0.1333]\n",
      " [-0.0179]]\n",
      "angle loss real:\n",
      "[[ -2.0409e-09]\n",
      " [ -4.9621e-09]\n",
      " [ -7.2489e-09]\n",
      " [ -1.4179e-08]]\n",
      "angle loss fake:\n",
      "[[-0.0108]\n",
      " [-0.2994]\n",
      " [-0.3042]\n",
      " [-0.122 ]]\n",
      "lam1\n",
      "-0.0143664\n",
      "lam2\n",
      "-0.0151384\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.4571  1.3067 -2.6325]\n",
      " [ 0.7782  0.9959 -4.2409]\n",
      " [-0.1633  0.7116 -5.6318]\n",
      " [-0.1167  0.9893 -7.1277]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 1.966   3.0896 -2.1599]\n",
      " [ 5.1472  3.1206  1.0774]\n",
      " [-2.1695  4.2868 -0.3752]\n",
      " [-3.1956  2.6961 -1.6073]]\n",
      "0.826200008392\n",
      "Training epoch 51000\n",
      "Iter: 52000\n",
      "D loss: 0.2946\n",
      "G_loss: 0.7597\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 0.8756  0.8919 -3.6627]\n",
      " [ 0.0983  0.3277 -5.3534]\n",
      " [-0.5277  0.2787 -6.8755]\n",
      " [-1.1008 -0.1199 -8.0253]]\n",
      "bond real:\n",
      "[[ 0.      2.3841  0.      0.    ]\n",
      " [ 2.3841  0.      2.7941  0.    ]\n",
      " [ 0.      2.7941  0.      2.0355]\n",
      " [ 0.      0.      2.0355  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.2928  0.      0.    ]\n",
      " [ 3.2928  0.      3.0881  0.    ]\n",
      " [ 0.      3.0881  0.      1.7508]\n",
      " [ 0.      0.      1.7508  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8076]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8076 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.3849e-08]\n",
      " [ -3.9936e-08]\n",
      " [ -8.3685e-08]\n",
      " [ -5.3316e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0459]\n",
      " [-0.0145]\n",
      " [-0.0441]\n",
      " [-0.0521]]\n",
      "angle loss real:\n",
      "[[ -1.2092e-09]\n",
      " [ -8.1380e-09]\n",
      " [ -4.7278e-09]\n",
      " [ -1.2926e-08]]\n",
      "angle loss fake:\n",
      "[[-0.0113]\n",
      " [-0.2703]\n",
      " [-0.3008]\n",
      " [-0.1252]]\n",
      "lam1\n",
      "-0.015647\n",
      "lam2\n",
      "-0.014842\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 0.8661  0.8522 -3.6164]\n",
      " [ 0.1071  0.3262 -5.32  ]\n",
      " [-0.4991  0.3807 -6.9323]\n",
      " [-1.0684 -0.1118 -8.0237]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.3667  4.3596 -2.2831]\n",
      " [ 3.0177  1.5432 -1.7723]\n",
      " [-1.1132  3.4442 -1.5948]\n",
      " [-2.1607  4.1496 -2.124 ]]\n",
      "0.824598073959\n",
      "Training epoch 52000\n",
      "Iter: 53000\n",
      "D loss: 0.2833\n",
      "G_loss: 0.6176\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 0.4205  0.0201 -3.5927]\n",
      " [-0.0818 -0.3969 -4.9416]\n",
      " [-0.7554 -0.6493 -6.4294]\n",
      " [-0.9087 -1.7231 -7.8336]]\n",
      "bond real:\n",
      "[[ 0.      2.3837  0.      0.    ]\n",
      " [ 2.3837  0.      2.7939  0.    ]\n",
      " [ 0.      2.7939  0.      2.0358]\n",
      " [ 0.      0.      2.0358  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.3678e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3678e+00   0.0000e+00   2.0575e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.0575e+00   0.0000e+00   3.2537e+00]\n",
      " [  0.0000e+00   0.0000e+00   3.2537e+00   1.5259e-05]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8743]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8743 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.1525e-08]\n",
      " [ -7.8462e-08]\n",
      " [ -9.0155e-08]\n",
      " [ -7.3623e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0329]\n",
      " [-0.0138]\n",
      " [-0.0412]\n",
      " [-0.0558]]\n",
      "angle loss real:\n",
      "[[ -1.1381e-09]\n",
      " [ -1.1145e-08]\n",
      " [ -4.6962e-09]\n",
      " [ -7.8032e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0118]\n",
      " [-0.2555]\n",
      " [-0.2922]\n",
      " [-0.1696]]\n",
      "lam1\n",
      "-0.0148098\n",
      "lam2\n",
      "-0.0147979\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[  4.2505e-01   7.6551e-03  -3.5973e+00]\n",
      " [ -1.4314e-01  -4.4618e-01  -4.8484e+00]\n",
      " [ -7.3071e-01  -7.6748e-01  -6.2449e+00]\n",
      " [ -9.2466e-01  -1.7184e+00  -7.8580e+00]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.6307  3.3748 -2.3315]\n",
      " [ 1.627   0.7485  0.4196]\n",
      " [-1.5555  2.702  -2.1192]\n",
      " [-3.9534  2.0626 -1.3468]]\n",
      "0.837911128998\n",
      "Training epoch 53000\n",
      "Iter: 54000\n",
      "D loss: 0.2866\n",
      "G_loss: 0.7879\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 0.2227 -0.3333 -3.8522]\n",
      " [-0.185  -1.0109 -5.4436]\n",
      " [-0.8333 -1.2078 -7.1144]\n",
      " [-0.7505 -2.0451 -8.3755]]\n",
      "bond real:\n",
      "[[ 0.      2.3835  0.      0.    ]\n",
      " [ 2.3835  0.      2.7938  0.    ]\n",
      " [ 0.      2.7938  0.      2.0355]\n",
      " [ 0.      0.      2.0355  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.8361  0.      0.    ]\n",
      " [ 2.8361  0.      3.642   0.    ]\n",
      " [ 0.      3.642   0.      2.2285]\n",
      " [ 0.      0.      2.2285  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8496]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8496 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.1647e-08]\n",
      " [ -2.7568e-08]\n",
      " [ -4.0944e-08]\n",
      " [ -8.5439e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0371]\n",
      " [-0.03  ]\n",
      " [-0.0394]\n",
      " [-0.0255]]\n",
      "angle loss real:\n",
      "[[ -6.0867e-11]\n",
      " [ -3.5866e-09]\n",
      " [ -9.3205e-09]\n",
      " [ -7.2609e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0115]\n",
      " [-0.3002]\n",
      " [-0.3111]\n",
      " [-0.1062]]\n",
      "lam1\n",
      "-0.0144226\n",
      "lam2\n",
      "-0.0152531\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 0.2033 -0.3516 -3.8071]\n",
      " [-0.1518 -1.0089 -5.3771]\n",
      " [-0.8285 -1.2343 -7.1074]\n",
      " [-0.808  -2.046  -8.4001]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-3.0272  2.4455 -2.8598]\n",
      " [ 1.243   0.0987 -0.0694]\n",
      " [-3.6841  1.5542 -1.4551]\n",
      " [-3.0122  2.2677 -2.5886]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.845971107483\n",
      "Training epoch 54000\n",
      "Iter: 55000\n",
      "D loss: 0.2849\n",
      "G_loss: 0.5393\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 0.8434 -0.7115 -3.5725]\n",
      " [ 0.5483 -1.5075 -5.141 ]\n",
      " [ 0.0146 -2.0415 -6.7478]\n",
      " [-0.0742 -3.021  -7.9318]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7932  0.    ]\n",
      " [ 0.      2.7932  0.      2.0354]\n",
      " [ 0.      0.      2.0354  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.2309  0.      0.    ]\n",
      " [ 3.2309  0.      3.7432  0.    ]\n",
      " [ 0.      3.7432  0.      1.8234]\n",
      " [ 0.      0.      1.8234  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8611]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8611 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.3774e-08]\n",
      " [ -5.0091e-08]\n",
      " [ -4.1352e-08]\n",
      " [ -4.6864e-08]]\n",
      "bond loss fake:\n",
      "[[-0.033 ]\n",
      " [-0.0239]\n",
      " [-0.0356]\n",
      " [-0.0347]]\n",
      "angle loss real:\n",
      "[[ -1.6794e-11]\n",
      " [ -5.7909e-09]\n",
      " [ -7.6179e-09]\n",
      " [ -1.2608e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0135]\n",
      " [-0.2806]\n",
      " [-0.3059]\n",
      " [-0.1271]]\n",
      "lam1\n",
      "-0.0144422\n",
      "lam2\n",
      "-0.0150465\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 0.8441 -0.716  -3.5717]\n",
      " [ 0.6535 -1.2996 -5.0624]\n",
      " [ 0.0188 -2.1227 -6.7664]\n",
      " [-0.0949 -3.0143 -7.9407]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.768   1.8392 -2.9965]\n",
      " [ 2.4251 -0.1788  1.1754]\n",
      " [-3.6489  0.3509 -1.9264]\n",
      " [-2.8131  1.4222 -2.5848]]\n",
      "0.840210914612\n",
      "Training epoch 55000\n",
      "Iter: 56000\n",
      "D loss: 0.2857\n",
      "G_loss: 0.4063\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.2344 -1.036  -3.1926]\n",
      " [ 1.1067 -1.9692 -4.5921]\n",
      " [ 0.8324 -2.5337 -6.3279]\n",
      " [ 0.655  -3.4547 -7.4668]]\n",
      "bond real:\n",
      "[[  0.0000e+00   2.3843e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.3843e+00  -2.3842e-07   2.7940e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.7940e+00   0.0000e+00   2.0353e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0353e+00   0.0000e+00]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.8233e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.8233e+00   0.0000e+00   3.4114e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.4114e+00   7.6294e-06   2.0931e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.0931e+00   0.0000e+00]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9182]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9182 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.0613e-08]\n",
      " [ -8.8279e-08]\n",
      " [ -9.6345e-08]\n",
      " [ -2.9707e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0137]\n",
      " [-0.1033]\n",
      " [-0.0491]\n",
      " [-0.0133]]\n",
      "angle loss real:\n",
      "[[ -7.9344e-10]\n",
      " [ -6.7033e-09]\n",
      " [ -1.0172e-08]\n",
      " [ -2.5798e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0133]\n",
      " [-0.2669]\n",
      " [-0.2822]\n",
      " [-0.1243]]\n",
      "lam1\n",
      "-0.0152603\n",
      "lam2\n",
      "-0.0146768\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.2522 -1.0372 -3.2254]\n",
      " [ 1.0878 -1.9794 -4.6404]\n",
      " [ 0.8449 -2.4237 -6.3648]\n",
      " [ 0.6617 -3.4939 -7.4531]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.4323  1.1217 -2.5967]\n",
      " [ 2.7534  0.0987  1.7677]\n",
      " [-3.3849 -1.5127 -2.2009]\n",
      " [-2.3847  1.0122 -2.4164]]\n",
      "0.82642698288\n",
      "Training epoch 56000\n",
      "Iter: 57000\n",
      "D loss: 0.276\n",
      "G_loss: 0.6274\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 1.5969 -0.9898 -3.157 ]\n",
      " [ 1.4922 -1.9887 -4.6876]\n",
      " [ 1.5753 -2.7051 -6.3566]\n",
      " [ 1.4267 -3.6833 -7.4763]]\n",
      "bond real:\n",
      "[[ 0.      2.3839  0.      0.    ]\n",
      " [ 2.3839  0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.0363]\n",
      " [ 0.      0.      2.0363  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.3881  0.      0.    ]\n",
      " [ 3.3881  0.      3.0414  0.    ]\n",
      " [ 0.      3.0414  0.      2.2649]\n",
      " [ 0.      0.      2.2649  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9451]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9451 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.6248e-09]\n",
      " [ -4.5209e-08]\n",
      " [ -4.7775e-08]\n",
      " [ -3.5997e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0329]\n",
      " [-0.0855]\n",
      " [-0.0444]\n",
      " [-0.0197]]\n",
      "angle loss real:\n",
      "[[ -1.9374e-10]\n",
      " [ -1.3337e-08]\n",
      " [ -1.5906e-08]\n",
      " [ -3.5856e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0143]\n",
      " [-0.2896]\n",
      " [-0.2908]\n",
      " [-0.1095]]\n",
      "lam1\n",
      "-0.0146566\n",
      "lam2\n",
      "-0.0150079\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 1.5962 -0.9931 -3.1509]\n",
      " [ 1.5001 -1.9559 -4.7815]\n",
      " [ 1.5473 -2.7649 -6.3409]\n",
      " [ 1.4403 -3.7274 -7.4281]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-3.5893 -0.2886 -2.6033]\n",
      " [ 2.6471  0.3754  1.8816]\n",
      " [-1.853  -2.4955 -3.2991]\n",
      " [-2.2958  0.906  -2.8327]]\n",
      "0.825382947922\n",
      "Training epoch 57000\n",
      "Iter: 58000\n",
      "D loss: 0.2574\n",
      "G_loss: 0.233\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.0428 -0.3548 -2.8658]\n",
      " [ 2.0771 -1.2928 -4.301 ]\n",
      " [ 2.1941 -2.1112 -5.8896]\n",
      " [ 2.1265 -2.9834 -7.0701]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.0361]\n",
      " [ 0.      0.      2.0361  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.8535e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.8535e+00   0.0000e+00   2.8703e+00   0.0000e+00]\n",
      " [  0.0000e+00   2.8703e+00   0.0000e+00   2.7228e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.7228e+00  -7.6294e-06]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9618]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9618 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.8797e-09]\n",
      " [ -9.6899e-08]\n",
      " [ -4.1865e-08]\n",
      " [ -1.1609e-07]]\n",
      "bond loss fake:\n",
      "[[-0.0132]\n",
      " [-0.1213]\n",
      " [-0.0456]\n",
      " [-0.0484]]\n",
      "angle loss real:\n",
      "[[ -1.0122e-09]\n",
      " [ -5.3758e-09]\n",
      " [ -4.4059e-09]\n",
      " [ -6.3865e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0137]\n",
      " [-0.2604]\n",
      " [-0.2869]\n",
      " [-0.1145]]\n",
      "lam1\n",
      "-0.0140882\n",
      "lam2\n",
      "-0.01427\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.0996 -0.3707 -2.9669]\n",
      " [ 2.0785 -1.1758 -4.2782]\n",
      " [ 2.2111 -2.0063 -5.9102]\n",
      " [ 2.1217 -3.0266 -7.0591]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.3124  0.8175 -2.8961]\n",
      " [ 4.1257  1.7817  2.8693]\n",
      " [-2.3505 -1.7864 -1.9661]\n",
      " [-3.2947 -0.0489 -2.3032]]\n",
      "0.821223974228\n",
      "Training epoch 58000\n",
      "Iter: 59000\n",
      "D loss: 0.3658\n",
      "G_loss: 0.3219\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.5275  0.3054 -2.543 ]\n",
      " [ 2.745  -0.6484 -3.9714]\n",
      " [ 3.0145 -1.4154 -5.5736]\n",
      " [ 3.0978 -2.3524 -6.7246]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7938  0.    ]\n",
      " [ 0.      2.7938  0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.0036  0.      0.    ]\n",
      " [ 3.0036  0.      3.1973  0.    ]\n",
      " [ 0.      3.1973  0.      2.1144]\n",
      " [ 0.      0.      2.1144  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9559]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9559 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.8478e-09]\n",
      " [ -5.7814e-08]\n",
      " [ -4.7834e-08]\n",
      " [ -5.8841e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0168]\n",
      " [-0.037 ]\n",
      " [-0.0296]\n",
      " [-0.0343]]\n",
      "angle loss real:\n",
      "[[ -4.4015e-10]\n",
      " [ -3.2455e-09]\n",
      " [ -1.2809e-08]\n",
      " [ -3.4481e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0152]\n",
      " [-0.3033]\n",
      " [-0.3104]\n",
      " [-0.1456]]\n",
      "lam1\n",
      "-0.0151428\n",
      "lam2\n",
      "-0.01541\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.5574  0.3032 -2.5847]\n",
      " [ 2.7634 -0.6896 -3.9509]\n",
      " [ 3.0095 -1.3739 -5.6373]\n",
      " [ 3.093  -2.2758 -6.7467]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-2.5927 -0.6525 -2.7475]\n",
      " [ 3.1223  2.5183  2.6982]\n",
      " [-2.2048 -2.0209 -1.6059]\n",
      " [-2.0904  0.8343 -2.7058]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.828935146332\n",
      "Training epoch 59000\n",
      "Iter: 60000\n",
      "D loss: 0.3553\n",
      "G_loss: 0.8327\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.8376  1.2117 -1.6074]\n",
      " [ 3.0314 -0.0501 -2.7655]\n",
      " [ 3.1751 -0.7146 -4.4725]\n",
      " [ 3.4161 -1.8519 -5.4395]]\n",
      "bond real:\n",
      "[[ 0.      2.3844  0.      0.    ]\n",
      " [ 2.3844  0.      2.793   0.    ]\n",
      " [ 0.      2.793   0.      2.0361]\n",
      " [ 0.      0.      2.0361  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.9054  0.      0.    ]\n",
      " [ 2.9054  0.      3.4573  0.    ]\n",
      " [ 0.      3.4573  0.      2.3588]\n",
      " [ 0.      0.      2.3588  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.    -0.876]\n",
      " [ 0.     0.     0.    -0.   ]\n",
      " [-0.    -0.876 -0.     0.   ]]\n",
      "bond loss real:\n",
      "[[ -3.1307e-08]\n",
      " [ -5.4053e-08]\n",
      " [ -4.9032e-08]\n",
      " [ -6.1415e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0207]\n",
      " [-0.0441]\n",
      " [-0.0399]\n",
      " [-0.1064]]\n",
      "angle loss real:\n",
      "[[ -2.0362e-09]\n",
      " [ -7.2834e-09]\n",
      " [ -1.0685e-08]\n",
      " [ -1.0384e-08]]\n",
      "angle loss fake:\n",
      "[[-0.0106]\n",
      " [-0.3067]\n",
      " [-0.3147]\n",
      " [-0.1484]]\n",
      "lam1\n",
      "-0.013915\n",
      "lam2\n",
      "-0.0152716\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.8583  1.2346 -1.6666]\n",
      " [ 3.0313 -0.0463 -2.7395]\n",
      " [ 3.1496 -0.6792 -4.5566]\n",
      " [ 3.3973 -1.9243 -5.4618]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-1.962  -1.2041 -1.8914]\n",
      " [ 3.3235  3.4367  2.6985]\n",
      " [-3.0304 -1.9308 -2.0257]\n",
      " [-1.6705  1.2916 -1.5403]]\n",
      "0.829394817352\n",
      "Training epoch 60000\n",
      "Iter: 61000\n",
      "D loss: 0.3075\n",
      "G_loss: 0.8991\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.8434  0.9567 -1.9492]\n",
      " [ 2.9269 -0.323  -2.9192]\n",
      " [ 3.0727 -0.8775 -4.5747]\n",
      " [ 3.5044 -2.0629 -5.5305]]\n",
      "bond real:\n",
      "[[ 0.      2.3836  0.      0.    ]\n",
      " [ 2.3836  0.      2.7935  0.    ]\n",
      " [ 0.      2.7935  0.      2.0361]\n",
      " [ 0.      0.      2.0361  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.2858  0.      0.    ]\n",
      " [ 3.2858  0.      2.8388  0.    ]\n",
      " [ 0.      2.8388  0.      2.1166]\n",
      " [ 0.      0.      2.1166  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9108]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9108 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.3211e-08]\n",
      " [ -3.7311e-08]\n",
      " [ -5.0289e-08]\n",
      " [ -2.5703e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0138]\n",
      " [-0.1108]\n",
      " [-0.0392]\n",
      " [-0.0912]]\n",
      "angle loss real:\n",
      "[[ -1.5399e-09]\n",
      " [ -1.0261e-08]\n",
      " [ -3.0673e-09]\n",
      " [ -2.9504e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0086]\n",
      " [-0.2499]\n",
      " [-0.2792]\n",
      " [-0.1486]]\n",
      "lam1\n",
      "-0.0140161\n",
      "lam2\n",
      "-0.0148705\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.7321  0.976  -1.8615]\n",
      " [ 2.9219 -0.3059 -2.949 ]\n",
      " [ 3.0815 -0.9004 -4.6059]\n",
      " [ 3.4931 -2.0685 -5.5207]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-1.5942 -1.6738 -2.8896]\n",
      " [ 2.7718  3.7368  2.4648]\n",
      " [-2.8758 -2.9479 -3.0674]\n",
      " [-2.1012 -0.5669 -2.0667]]\n",
      "0.833199977875\n",
      "Training epoch 61000\n",
      "Iter: 62000\n",
      "D loss: 0.259\n",
      "G_loss: 0.7864\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.6677  0.946  -1.4647]\n",
      " [ 2.6901 -0.1758 -2.7773]\n",
      " [ 2.7336 -0.9463 -4.5469]\n",
      " [ 3.0077 -1.7545 -5.5307]]\n",
      "bond real:\n",
      "[[ 0.      2.3833  0.      0.    ]\n",
      " [ 2.3833  0.      2.7937  0.    ]\n",
      " [ 0.      2.7937  0.      2.0361]\n",
      " [ 0.      0.      2.0361  0.    ]]\n",
      "bond fake:\n",
      "[[  0.0000e+00   2.9656e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.9656e+00   0.0000e+00   3.1672e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.1672e+00   0.0000e+00   1.9976e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.9976e+00   7.6294e-06]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9307]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9307 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.2680e-08]\n",
      " [ -3.5683e-08]\n",
      " [ -4.0708e-08]\n",
      " [ -5.1659e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0111]\n",
      " [-0.0424]\n",
      " [-0.0709]\n",
      " [-0.0173]]\n",
      "angle loss real:\n",
      "[[ -8.2440e-10]\n",
      " [ -1.4115e-08]\n",
      " [ -5.3265e-09]\n",
      " [ -1.6509e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0116]\n",
      " [-0.2428]\n",
      " [-0.2925]\n",
      " [-0.1219]]\n",
      "lam1\n",
      "-0.0143187\n",
      "lam2\n",
      "-0.0146274\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.7045  0.9334 -1.4921]\n",
      " [ 2.6887 -0.1615 -2.8853]\n",
      " [ 2.5608 -0.8961 -4.4891]\n",
      " [ 3.007  -1.7523 -5.5377]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-0.1613  0.2992 -2.6258]\n",
      " [ 3.1217  3.1972  1.2925]\n",
      " [-2.3415 -2.405  -2.3288]\n",
      " [-0.3203  0.8571 -2.0486]]\n",
      "0.82851099968\n",
      "Training epoch 62000\n",
      "Iter: 63000\n",
      "D loss: 0.3643\n",
      "G_loss: 0.9859\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.7799  0.1859 -1.8624]\n",
      " [ 2.8017 -0.6185 -3.5242]\n",
      " [ 2.677  -1.7202 -5.0661]\n",
      " [ 3.1192 -2.0988 -6.2408]]\n",
      "bond real:\n",
      "[[ 0.      2.3837  0.      0.    ]\n",
      " [ 2.3837  0.      2.7936  0.    ]\n",
      " [ 0.      2.7936  0.      2.0359]\n",
      " [ 0.      0.      2.0359  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.6089  0.      0.    ]\n",
      " [ 3.6089  0.      3.3639  0.    ]\n",
      " [ 0.      3.3639  0.      1.6708]\n",
      " [ 0.      0.      1.6708  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8963]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8963 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -5.9762e-09]\n",
      " [ -4.1880e-08]\n",
      " [ -5.0999e-08]\n",
      " [ -4.8383e-08]]\n",
      "bond loss fake:\n",
      "[[-0.031 ]\n",
      " [-0.041 ]\n",
      " [-0.0675]\n",
      " [-0.0348]]\n",
      "angle loss real:\n",
      "[[ -4.6510e-10]\n",
      " [ -8.2192e-09]\n",
      " [ -5.9088e-09]\n",
      " [ -6.5931e-09]]\n",
      "angle loss fake:\n",
      "[[-0.013 ]\n",
      " [-0.276 ]\n",
      " [-0.2805]\n",
      " [-0.1454]]\n",
      "lam1\n",
      "-0.0151194\n",
      "lam2\n",
      "-0.015097\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.8044  0.2226 -2.0073]\n",
      " [ 2.7929 -0.5569 -3.4047]\n",
      " [ 2.7667 -1.7929 -5.0311]\n",
      " [ 3.0868 -2.0756 -6.226 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[-0.327   0.1763 -1.7448]\n",
      " [ 2.9706  1.3774  1.3201]\n",
      " [-2.145  -3.648  -3.5315]\n",
      " [-0.6963  0.3579 -1.2782]]\n",
      "0.817328929901\n",
      "Training epoch 63000\n",
      "Iter: 64000\n",
      "D loss: 0.303\n",
      "G_loss: 0.3512\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.3799 -0.3362 -1.7712]\n",
      " [ 2.4209 -1.4261 -3.2121]\n",
      " [ 2.4402 -1.4903 -5.131 ]\n",
      " [ 2.8286 -1.7748 -6.4875]]\n",
      "bond real:\n",
      "[[ 0.      2.3845  0.      0.    ]\n",
      " [ 2.3845  0.      2.7938  0.    ]\n",
      " [ 0.      2.7938  0.      2.0347]\n",
      " [ 0.      0.      2.0347  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.2726  0.      0.    ]\n",
      " [ 3.2726  0.      3.6841  0.    ]\n",
      " [ 0.      3.6841  0.      2.1498]\n",
      " [ 0.      0.      2.1498  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9318]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9318 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.2666e-08]\n",
      " [ -3.0548e-08]\n",
      " [ -7.4480e-08]\n",
      " [ -4.3376e-08]]\n",
      "bond loss fake:\n",
      "[[-0.052 ]\n",
      " [-0.0285]\n",
      " [-0.1365]\n",
      " [-0.1614]]\n",
      "angle loss real:\n",
      "[[ -9.0265e-10]\n",
      " [ -8.4413e-09]\n",
      " [ -1.1492e-08]\n",
      " [ -5.6569e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0104]\n",
      " [-0.254 ]\n",
      " [-0.2722]\n",
      " [-0.1327]]\n",
      "lam1\n",
      "-0.0148963\n",
      "lam2\n",
      "-0.0151662\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.3774 -0.3472 -1.739 ]\n",
      " [ 2.4652 -1.4203 -3.2975]\n",
      " [ 2.4005 -1.4248 -5.1716]\n",
      " [ 2.8134 -1.7464 -6.5036]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 0.198   2.7685 -1.7517]\n",
      " [ 3.2257  0.3172  1.6144]\n",
      " [-1.6372 -4.738  -2.6668]\n",
      " [-0.7413  2.8352 -0.7975]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.828670978546\n",
      "Training epoch 64000\n",
      "Iter: 65000\n",
      "D loss: 0.3947\n",
      "G_loss: 0.9709\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.6761 -0.5465 -1.6991]\n",
      " [ 2.579  -1.4586 -3.0962]\n",
      " [ 2.8056 -2.21   -4.4039]\n",
      " [ 3.3011 -2.6746 -5.7874]]\n",
      "bond real:\n",
      "[[ 0.      2.3842  0.      0.    ]\n",
      " [ 2.3842  0.      2.7941  0.    ]\n",
      " [ 0.      2.7941  0.      2.0354]\n",
      " [ 0.      0.      2.0354  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      2.5948  0.      0.    ]\n",
      " [ 2.5948  0.      3.3793  0.    ]\n",
      " [ 0.      3.3793  0.      1.7313]\n",
      " [ 0.      0.      1.7313  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9594]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9594 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.2727e-08]\n",
      " [ -3.6958e-08]\n",
      " [ -4.8533e-08]\n",
      " [ -4.7514e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0871]\n",
      " [-0.0111]\n",
      " [-0.1647]\n",
      " [-0.1096]]\n",
      "angle loss real:\n",
      "[[ -2.0621e-10]\n",
      " [ -1.0317e-08]\n",
      " [ -5.3135e-09]\n",
      " [ -5.1781e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0116]\n",
      " [-0.291 ]\n",
      " [-0.35  ]\n",
      " [-0.1386]]\n",
      "lam1\n",
      "-0.0149321\n",
      "lam2\n",
      "-0.0146622\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.6347 -0.5271 -1.6848]\n",
      " [ 2.5634 -1.4421 -3.0861]\n",
      " [ 2.7536 -2.1615 -4.5765]\n",
      " [ 3.3064 -2.6743 -5.7782]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 0.9769  3.4671 -1.0916]\n",
      " [ 2.819   0.0654  1.3724]\n",
      " [-1.6374 -5.1677 -2.3189]\n",
      " [ 0.5436  2.1889 -1.8609]]\n",
      "0.829852104187\n",
      "Training epoch 65000\n",
      "Iter: 66000\n",
      "D loss: 0.3608\n",
      "G_loss: 0.762\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.6696  0.5731 -1.3351]\n",
      " [ 2.4903 -0.2204 -2.9529]\n",
      " [ 2.4901 -1.1612 -4.3341]\n",
      " [ 3.036  -1.5858 -5.6672]]\n",
      "bond real:\n",
      "[[ 0.      2.3846  0.      0.    ]\n",
      " [ 2.3846  0.      2.7932  0.    ]\n",
      " [ 0.      2.7932  0.      2.0365]\n",
      " [ 0.      0.      2.0365  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.5378  0.      0.    ]\n",
      " [ 3.5378  0.      3.0164  0.    ]\n",
      " [ 0.      3.0164  0.      1.9014]\n",
      " [ 0.      0.      1.9014  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8768]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8768 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.1381e-08]\n",
      " [ -3.9912e-08]\n",
      " [ -6.1573e-08]\n",
      " [ -1.0785e-07]]\n",
      "bond loss fake:\n",
      "[[-0.0563]\n",
      " [-0.0263]\n",
      " [-0.1217]\n",
      " [-0.0513]]\n",
      "angle loss real:\n",
      "[[ -3.8534e-10]\n",
      " [ -1.6332e-08]\n",
      " [ -1.0249e-08]\n",
      " [ -6.4514e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0124]\n",
      " [-0.2741]\n",
      " [-0.2928]\n",
      " [-0.1403]]\n",
      "lam1\n",
      "-0.0163067\n",
      "lam2\n",
      "-0.0150545\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.6556  0.5744 -1.2947]\n",
      " [ 2.4768 -0.1717 -2.9935]\n",
      " [ 2.6268 -1.2733 -4.4578]\n",
      " [ 3.032  -1.5856 -5.6646]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 1.5427  6.4781 -0.8717]\n",
      " [ 1.7315  0.1463  1.2165]\n",
      " [-1.0714 -3.1397 -0.8165]\n",
      " [ 0.6903  4.7606 -0.9642]]\n",
      "0.843362092972\n",
      "Training epoch 66000\n",
      "Iter: 67000\n",
      "D loss: 0.3088\n",
      "G_loss: 0.34\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.7373  1.1676 -1.6447]\n",
      " [ 2.314   0.2594 -3.07  ]\n",
      " [ 2.254  -0.5323 -4.4643]\n",
      " [ 2.8234 -0.9121 -5.9119]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7937  0.    ]\n",
      " [ 0.      2.7937  0.      2.0356]\n",
      " [ 0.      0.      2.0356  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.1798  0.      0.    ]\n",
      " [ 3.1798  0.      2.5678  0.    ]\n",
      " [ 0.      2.5678  0.      2.7431]\n",
      " [ 0.      0.      2.7431  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8768]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8768 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.4806e-08]\n",
      " [ -3.2969e-08]\n",
      " [ -4.5331e-08]\n",
      " [ -1.8211e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0474]\n",
      " [-0.0446]\n",
      " [-0.0585]\n",
      " [-0.0295]]\n",
      "angle loss real:\n",
      "[[ -2.3694e-10]\n",
      " [ -8.6707e-09]\n",
      " [ -1.9281e-08]\n",
      " [ -2.2027e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0131]\n",
      " [-0.2992]\n",
      " [-0.2973]\n",
      " [-0.139 ]]\n",
      "lam1\n",
      "-0.0151968\n",
      "lam2\n",
      "-0.0148068\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.6908  1.1748 -1.5481]\n",
      " [ 2.3317  0.2168 -2.9655]\n",
      " [ 2.6272 -0.5438 -4.4563]\n",
      " [ 2.8288 -0.9288 -5.904 ]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 1.9057  8.4076 -0.9284]\n",
      " [ 1.4783  0.6184  0.897 ]\n",
      " [-1.7717 -2.7095 -2.4223]\n",
      " [ 1.2133  7.1439 -0.8902]]\n",
      "0.824863195419\n",
      "Training epoch 67000\n",
      "Iter: 68000\n",
      "D loss: 0.3372\n",
      "G_loss: 0.7402\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.2413  1.4131 -1.7467]\n",
      " [ 2.0036  0.3638 -3.2724]\n",
      " [ 2.4997 -0.6243 -5.0602]\n",
      " [ 2.2844 -0.8601 -6.3457]]\n",
      "bond real:\n",
      "[[ 0.      2.3833  0.      0.    ]\n",
      " [ 2.3833  0.      2.793   0.    ]\n",
      " [ 0.      2.793   0.      2.0361]\n",
      " [ 0.      0.      2.0361  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.4873  0.      0.    ]\n",
      " [ 3.4873  0.      4.1741  0.    ]\n",
      " [ 0.      4.1741  0.      1.9372]\n",
      " [ 0.      0.      1.9372  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9905]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9905 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -3.0594e-08]\n",
      " [ -1.0753e-08]\n",
      " [ -1.1260e-07]\n",
      " [ -3.7848e-08]]\n",
      "bond loss fake:\n",
      "[[-0.046 ]\n",
      " [-0.0166]\n",
      " [-0.1808]\n",
      " [-0.1541]]\n",
      "angle loss real:\n",
      "[[ -7.2148e-10]\n",
      " [ -4.5413e-09]\n",
      " [ -6.6526e-09]\n",
      " [ -3.2892e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0145]\n",
      " [-0.2652]\n",
      " [-0.2987]\n",
      " [-0.1274]]\n",
      "lam1\n",
      "-0.0150925\n",
      "lam2\n",
      "-0.0149342\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.2506  1.4313 -1.873 ]\n",
      " [ 2.0122  0.3538 -3.2209]\n",
      " [ 1.9686 -0.4001 -5.0243]\n",
      " [ 2.2843 -0.8578 -6.3365]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 1.7373  2.9589 -2.2684]\n",
      " [ 2.9049  1.4584 -1.5519]\n",
      " [-1.3601  0.4046 -3.5656]\n",
      " [ 1.0143  6.3214 -0.7703]]\n",
      "0.827868938446\n",
      "Training epoch 68000\n",
      "Iter: 69000\n",
      "D loss: 0.3772\n",
      "G_loss: 0.8967\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.7185  1.9025 -1.5221]\n",
      " [ 2.7882  0.7187 -2.8712]\n",
      " [ 2.6945 -0.063  -4.7845]\n",
      " [ 2.9902 -0.6336 -5.8692]]\n",
      "bond real:\n",
      "[[ 0.      2.3841  0.      0.    ]\n",
      " [ 2.3841  0.      2.7943  0.    ]\n",
      " [ 0.      2.7943  0.      2.0354]\n",
      " [ 0.      0.      2.0354  0.    ]]\n",
      "bond fake:\n",
      "[[ -1.9073e-06   3.2679e+00   0.0000e+00   0.0000e+00]\n",
      " [  3.2679e+00   0.0000e+00   4.3901e+00   0.0000e+00]\n",
      " [  0.0000e+00   4.3901e+00   0.0000e+00   1.6359e+00]\n",
      " [  0.0000e+00   0.0000e+00   1.6359e+00   0.0000e+00]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9567]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9567 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -3.6204e-08]\n",
      " [ -7.9695e-08]\n",
      " [ -4.6313e-08]\n",
      " [ -3.8709e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0911]\n",
      " [-0.1333]\n",
      " [-0.1817]\n",
      " [-0.188 ]]\n",
      "angle loss real:\n",
      "[[ -1.5352e-09]\n",
      " [ -9.7154e-09]\n",
      " [ -5.3327e-09]\n",
      " [ -7.2785e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0115]\n",
      " [-0.2773]\n",
      " [-0.3499]\n",
      " [-0.141 ]]\n",
      "lam1\n",
      "-0.0152386\n",
      "lam2\n",
      "-0.0151081\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.7502  1.8301 -1.5027]\n",
      " [ 2.7766  0.7483 -2.802 ]\n",
      " [ 2.6769 -0.0105 -4.7171]\n",
      " [ 2.9947 -0.6285 -5.8538]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 2.0266  3.1028 -2.172 ]\n",
      " [ 3.8968  2.6649 -0.669 ]\n",
      " [-1.1701 -0.0451 -3.8635]\n",
      " [ 1.4225  7.9518  0.1531]]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.816331148148\n",
      "Training epoch 69000\n",
      "Iter: 70000\n",
      "D loss: 0.3324\n",
      "G_loss: 0.3596\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.8069  1.9585 -1.4338]\n",
      " [ 2.9574  0.7974 -2.7932]\n",
      " [ 3.4848 -0.2282 -4.3307]\n",
      " [ 3.2994 -0.6381 -5.6678]]\n",
      "bond real:\n",
      "[[ 0.      2.3842  0.      0.    ]\n",
      " [ 2.3842  0.      2.7927  0.    ]\n",
      " [ 0.      2.7927  0.      2.0348]\n",
      " [ 0.      0.      2.0348  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.024   0.      0.    ]\n",
      " [ 3.024   0.      3.1506  0.    ]\n",
      " [ 0.      3.1506  0.      2.2714]\n",
      " [ 0.      0.      2.2714  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.9925]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.9925 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -6.2304e-09]\n",
      " [ -1.9607e-08]\n",
      " [ -6.1211e-08]\n",
      " [ -1.5444e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0218]\n",
      " [-0.0329]\n",
      " [-0.1943]\n",
      " [-0.0412]]\n",
      "angle loss real:\n",
      "[[ -1.5932e-10]\n",
      " [ -9.3040e-09]\n",
      " [ -1.4233e-08]\n",
      " [ -1.3160e-08]]\n",
      "angle loss fake:\n",
      "[[-0.0142]\n",
      " [-0.2648]\n",
      " [-0.3455]\n",
      " [-0.1382]]\n",
      "lam1\n",
      "-0.0149763\n",
      "lam2\n",
      "-0.0151361\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.7963  1.9743 -1.408 ]\n",
      " [ 3.0549  0.836  -2.6849]\n",
      " [ 2.9182  0.0062 -4.3111]\n",
      " [ 3.3006 -0.6419 -5.6504]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 2.2541  3.6908 -2.021 ]\n",
      " [ 4.1463  8.1713 -1.2509]\n",
      " [-1.0047  0.0878 -2.9491]\n",
      " [ 1.7035  8.3506 -0.8033]]\n",
      "0.822705984116\n",
      "Training epoch 70000\n",
      "Iter: 71000\n",
      "D loss: 0.3042\n",
      "G_loss: 0.6066\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.5803  2.5921 -1.3119]\n",
      " [ 2.9117  1.3355 -2.4606]\n",
      " [ 2.6606  0.5914 -3.7802]\n",
      " [ 3.1136 -0.2073 -5.3537]]\n",
      "bond real:\n",
      "[[ 0.      2.3838  0.      0.    ]\n",
      " [ 2.3838  0.      2.7941  0.    ]\n",
      " [ 0.      2.7941  0.      2.035 ]\n",
      " [ 0.      0.      2.035   0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.0228  0.      0.    ]\n",
      " [ 3.0228  0.      2.3769  0.    ]\n",
      " [ 0.      2.3769  0.      3.3141]\n",
      " [ 0.      0.      3.3141  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8988]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8988 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -2.6780e-08]\n",
      " [ -6.2009e-08]\n",
      " [ -6.8628e-08]\n",
      " [ -3.4847e-08]]\n",
      "bond loss fake:\n",
      "[[-0.035 ]\n",
      " [-0.0466]\n",
      " [-0.1787]\n",
      " [-0.0778]]\n",
      "angle loss real:\n",
      "[[ -2.0274e-09]\n",
      " [ -7.3793e-09]\n",
      " [ -1.3283e-08]\n",
      " [ -7.2794e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0101]\n",
      " [-0.271 ]\n",
      " [-0.3458]\n",
      " [-0.1568]]\n",
      "lam1\n",
      "-0.0149542\n",
      "lam2\n",
      "-0.014882\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.604   2.5679 -1.3903]\n",
      " [ 2.9613  1.3504 -2.437 ]\n",
      " [ 2.6638  0.5813 -3.7866]\n",
      " [ 3.1183 -0.2167 -5.3455]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 2.0128  4.109  -1.818 ]\n",
      " [ 2.8861  8.2588  0.7786]\n",
      " [-1.0725  0.4594 -3.6085]\n",
      " [ 0.9027  6.1515 -1.3509]]\n",
      "0.818213939667\n",
      "Training epoch 71000\n",
      "Iter: 72000\n",
      "D loss: 0.4011\n",
      "G_loss: 0.8931\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.2233  2.013  -1.1381]\n",
      " [ 2.6494  0.756  -2.3149]\n",
      " [ 2.2416  0.07   -4.1241]\n",
      " [ 2.5504 -0.8647 -5.1491]]\n",
      "bond real:\n",
      "[[ 0.      2.3837  0.      0.    ]\n",
      " [ 2.3837  0.      2.7935  0.    ]\n",
      " [ 0.      2.7935  0.      2.0362]\n",
      " [ 0.      0.      2.0362  0.    ]]\n",
      "bond fake:\n",
      "[[ 0.      3.0098  0.      0.    ]\n",
      " [ 3.0098  0.      4.2465  0.    ]\n",
      " [ 0.      4.2465  0.      1.1896]\n",
      " [ 0.      0.      1.1896  0.    ]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.8514]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.8514 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -3.3909e-08]\n",
      " [ -4.6232e-08]\n",
      " [ -7.4919e-08]\n",
      " [ -8.8821e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0435]\n",
      " [-0.0251]\n",
      " [-0.1728]\n",
      " [-0.149 ]]\n",
      "angle loss real:\n",
      "[[ -3.9207e-09]\n",
      " [ -4.2431e-09]\n",
      " [ -5.5450e-09]\n",
      " [ -7.6147e-09]]\n",
      "angle loss fake:\n",
      "[[-0.0066]\n",
      " [-0.3019]\n",
      " [-0.2957]\n",
      " [-0.1415]]\n",
      "lam1\n",
      "-0.0151281\n",
      "lam2\n",
      "-0.0151296\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.2211  2.0216 -1.1849]\n",
      " [ 2.645   0.7376 -2.3656]\n",
      " [ 2.8167 -0.2135 -4.0189]\n",
      " [ 2.5612 -0.8433 -5.1226]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 2.0203  3.9662 -2.1304]\n",
      " [ 3.5749  9.766  -1.4273]\n",
      " [-1.2081 -0.0151 -3.4659]\n",
      " [ 1.3961  5.0907 -1.5705]]\n",
      "0.836745023727\n",
      "Training epoch 72000\n",
      "Iter: 73000\n",
      "D loss: 0.3326\n",
      "G_loss: 0.9385\n",
      "real:\n",
      "[[-0.0725 -0.0715 -1.7212]\n",
      " [-0.8925  0.3145 -0.4713]\n",
      " [-0.2245 -0.1035  1.0027]\n",
      " [ 1.1895 -0.1395  1.1898]]\n",
      "fake:\n",
      "[[ 2.0752  2.0165 -1.0822]\n",
      " [ 2.3219  0.5674 -1.8861]\n",
      " [ 1.9172 -0.1694 -3.4574]\n",
      " [ 2.4794 -0.9051 -4.8642]]\n",
      "bond real:\n",
      "[[ 0.      2.383   0.      0.    ]\n",
      " [ 2.383   0.      2.794   0.    ]\n",
      " [ 0.      2.794   0.      2.0354]\n",
      " [ 0.      0.      2.0354  0.    ]]\n",
      "bond fake:\n",
      "[[  1.9073e-06   2.6686e+00   0.0000e+00   0.0000e+00]\n",
      " [  2.6686e+00   0.0000e+00   3.5367e+00   0.0000e+00]\n",
      " [  0.0000e+00   3.5367e+00   0.0000e+00   2.7861e+00]\n",
      " [  0.0000e+00   0.0000e+00   2.7861e+00   0.0000e+00]]\n",
      "angles real:\n",
      "[[ 0.     0.     0.     0.   ]\n",
      " [ 0.     0.     0.    -0.518]\n",
      " [ 0.     0.     0.     0.   ]\n",
      " [ 0.    -0.518  0.     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.     -0.7876]\n",
      " [ 0.      0.      0.     -0.    ]\n",
      " [-0.     -0.7876 -0.      0.    ]]\n",
      "bond loss real:\n",
      "[[ -1.8540e-08]\n",
      " [ -2.3494e-08]\n",
      " [ -9.6063e-08]\n",
      " [ -3.6793e-08]]\n",
      "bond loss fake:\n",
      "[[-0.0253]\n",
      " [-0.0302]\n",
      " [-0.0786]\n",
      " [-0.0207]]\n",
      "angle loss real:\n",
      "[[ -1.1166e-09]\n",
      " [ -4.2323e-09]\n",
      " [ -8.7371e-09]\n",
      " [ -3.0000e-09]]\n",
      "angle loss fake:\n",
      "[[-0.003 ]\n",
      " [-0.2903]\n",
      " [-0.2706]\n",
      " [-0.1456]]\n",
      "lam1\n",
      "-0.014685\n",
      "lam2\n",
      "-0.0147777\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2\n",
      "[[ 2.0736  2.0233 -1.13  ]\n",
      " [ 2.2728  0.5117 -1.8735]\n",
      " [ 1.7816 -0.1133 -3.4714]\n",
      " [ 2.5109 -0.754  -4.8878]]\n",
      "/home/evan/Documents/deep_docking/alanine_dipeptide.pdb\n",
      "[[ 2.261   4.5408 -2.4349]\n",
      " [ 1.8837  4.9781 -1.1502]\n",
      " [-1.4319 -0.1861 -2.5999]\n",
      " [ 0.6873  3.678  -2.117 ]]\n",
      "0.822504997253\n",
      "Training epoch 73000\n"
     ]
    },
    {
     "ename": "KeyboardInterrupt",
     "evalue": "",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mKeyboardInterrupt\u001b[0m                         Traceback (most recent call last)",
      "\u001b[0;32m<ipython-input-1074-2e95be7da96b>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m()\u001b[0m\n\u001b[1;32m     81\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     82\u001b[0m             _, D_loss_curr, _ = sess.run(\n\u001b[0;32m---> 83\u001b[0;31m                 [clip_D, D_loss, D_solver], feed_dict=feed_dict)\n\u001b[0m\u001b[1;32m     84\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     85\u001b[0m         \u001b[0mfeed_dict\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mconstruct_feed_dict\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mtrain_dataset\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mstart\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mstop\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m/home/evan/.local/lib/python2.7/site-packages/tensorflow/python/client/session.pyc\u001b[0m in \u001b[0;36mrun\u001b[0;34m(self, fetches, feed_dict, options, run_metadata)\u001b[0m\n\u001b[1;32m    765\u001b[0m     \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    766\u001b[0m       result = self._run(None, fetches, feed_dict, options_ptr,\n\u001b[0;32m--> 767\u001b[0;31m                          run_metadata_ptr)\n\u001b[0m\u001b[1;32m    768\u001b[0m       \u001b[0;32mif\u001b[0m \u001b[0mrun_metadata\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    769\u001b[0m         \u001b[0mproto_data\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mtf_session\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mTF_GetBuffer\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mrun_metadata_ptr\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m/home/evan/.local/lib/python2.7/site-packages/tensorflow/python/client/session.pyc\u001b[0m in \u001b[0;36m_run\u001b[0;34m(self, handle, fetches, feed_dict, options, run_metadata)\u001b[0m\n\u001b[1;32m    963\u001b[0m     \u001b[0;32mif\u001b[0m \u001b[0mfinal_fetches\u001b[0m \u001b[0;32mor\u001b[0m \u001b[0mfinal_targets\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    964\u001b[0m       results = self._do_run(handle, final_targets, final_fetches,\n\u001b[0;32m--> 965\u001b[0;31m                              feed_dict_string, options, run_metadata)\n\u001b[0m\u001b[1;32m    966\u001b[0m     \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    967\u001b[0m       \u001b[0mresults\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m/home/evan/.local/lib/python2.7/site-packages/tensorflow/python/client/session.pyc\u001b[0m in \u001b[0;36m_do_run\u001b[0;34m(self, handle, target_list, fetch_list, feed_dict, options, run_metadata)\u001b[0m\n\u001b[1;32m   1013\u001b[0m     \u001b[0;32mif\u001b[0m \u001b[0mhandle\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1014\u001b[0m       return self._do_call(_run_fn, self._session, feed_dict, fetch_list,\n\u001b[0;32m-> 1015\u001b[0;31m                            target_list, options, run_metadata)\n\u001b[0m\u001b[1;32m   1016\u001b[0m     \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1017\u001b[0m       return self._do_call(_prun_fn, self._session, handle, feed_dict,\n",
      "\u001b[0;32m/home/evan/.local/lib/python2.7/site-packages/tensorflow/python/client/session.pyc\u001b[0m in \u001b[0;36m_do_call\u001b[0;34m(self, fn, *args)\u001b[0m\n\u001b[1;32m   1020\u001b[0m   \u001b[0;32mdef\u001b[0m \u001b[0m_do_call\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfn\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m*\u001b[0m\u001b[0margs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1021\u001b[0m     \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 1022\u001b[0;31m       \u001b[0;32mreturn\u001b[0m \u001b[0mfn\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m*\u001b[0m\u001b[0margs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m   1023\u001b[0m     \u001b[0;32mexcept\u001b[0m \u001b[0merrors\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mOpError\u001b[0m \u001b[0;32mas\u001b[0m \u001b[0me\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1024\u001b[0m       \u001b[0mmessage\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcompat\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mas_text\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0me\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmessage\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m/home/evan/.local/lib/python2.7/site-packages/tensorflow/python/client/session.pyc\u001b[0m in \u001b[0;36m_run_fn\u001b[0;34m(session, feed_dict, fetch_list, target_list, options, run_metadata)\u001b[0m\n\u001b[1;32m   1002\u001b[0m         return tf_session.TF_Run(session, options,\n\u001b[1;32m   1003\u001b[0m                                  \u001b[0mfeed_dict\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfetch_list\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mtarget_list\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 1004\u001b[0;31m                                  status, run_metadata)\n\u001b[0m\u001b[1;32m   1005\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1006\u001b[0m     \u001b[0;32mdef\u001b[0m \u001b[0m_prun_fn\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0msession\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mhandle\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfeed_dict\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfetch_list\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;31mKeyboardInterrupt\u001b[0m: "
     ]
    }
   ],
   "source": [
    "every = 1000\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",
    "    feed_dict = construct_feed_dict(train_dataset, 0, S, shuffle_inds=False)\n",
    "        \n",
    "    if it % every == 0:\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)\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)\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",
    "    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",
    "        feed_dict = construct_feed_dict(train_dataset, start, stop)\n",
    "        \n",
    "\n",
    "\n",
    "        for _ in range(5):\n",
    "            feed_dict = construct_feed_dict(train_dataset, start, stop)\n",
    "\n",
    "            _, D_loss_curr, _ = sess.run(\n",
    "                [clip_D, D_loss, D_solver], 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",
    "        print(time.time()-a)\n",
    "        print(\"Training epoch %d\" %it)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 981,
   "metadata": {},
   "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": [
       "('/home/evan/Documents/deep_docking/datasets/v2015/4wks/4wks_ligand.mol2',\n",
       " array([[ 0.    ,  2.3839,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,\n",
       "          0.    ,  0.    ,  0.    ,  0.    ,  0.    ],\n",
       "        [ 2.3839,  0.    ,  2.7936,  0.    ,  0.    ,  0.    ,  0.    ,\n",
       "          0.    ,  0.    ,  0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  2.7936,  0.    ,  2.0357,  0.    ,  0.    ,  0.    ,\n",
       "          0.    ,  0.    ,  0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  2.0357,  0.    ,  0.    ,  0.    ,  0.    ,\n",
       "          0.    ,  0.    ,  0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,\n",
       "          0.    ,  0.    ,  0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,\n",
       "          0.    ,  0.    ,  0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,\n",
       "          0.    ,  0.    ,  0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,\n",
       "          0.    ,  0.    ,  0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,\n",
       "          0.    ,  0.    ,  0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,\n",
       "          0.    ,  0.    ,  0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,\n",
       "          0.    ,  0.    ,  0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,  0.    ,\n",
       "          0.    ,  0.    ,  0.    ,  0.    ,  0.    ]]),\n",
       " array([[-0.0725, -0.0715, -1.7212],\n",
       "        [-0.8925,  0.3145, -0.4713],\n",
       "        [-0.2245, -0.1035,  1.0027],\n",
       "        [ 1.1895, -0.1395,  1.1898],\n",
       "        [ 0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ],\n",
       "        [ 0.    ,  0.    ,  0.    ]]),\n",
       " array([[[ 0.    ,  0.    ,  0.    , ...,  0.    ,  0.    ,  0.    ],\n",
       "         [ 0.    ,  0.    ,  0.    , ...,  0.    ,  0.    ,  0.    ],\n",
       "         [ 0.    ,  0.    ,  0.    , ...,  0.    ,  0.    ,  0.    ],\n",
       "         ..., \n",
       "         [ 0.    ,  0.    ,  0.    , ...,  0.    ,  0.    ,  0.    ],\n",
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       "         [ 0.    ,  0.    ,  0.    , ...,  0.    ,  0.    ,  0.    ]],\n",
       " \n",
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       "         [-0.4392,  0.    ,  0.    , ...,  0.    ,  0.    ,  0.    ],\n",
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       "         [ 0.    ,  0.    ,  0.    , ...,  0.    ,  0.    ,  0.    ]]]),\n",
       " array([[[0, 0, 0, ..., 0, 0, 0],\n",
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       "         [0, 0, 0, ..., 0, 0, 0]]], dtype=uint8),\n",
       " 3,\n",
       " 4,\n",
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       "          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
}