Popular repositories Loading

1. e3fp e3fp Public

   3D molecular fingerprints

   Python 130 36

2. LUNA LUNA Public

   Jupyter Notebook 53 16

3. keras-neural-graph-fingerprint keras-neural-graph-fingerprint Public

   Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015

   Python 46 22

4. plaquebox-paper plaquebox-paper Public

   Repo for Tang et al, bioRxiv 454793 (2018)

   Jupyter Notebook 41 25

5. autofragdiff autofragdiff Public

   Autoregressive fragment-based diffusion for target-aware ligand design

   Python 29 1

6. autoparty autoparty Public

   ML-guided visual inspection for molecular docking

   JavaScript 16 3