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active_mpnn

Active Learning with directed mpnn

bert

TensorFlow code and pre-trained models for BERT

cavityplus

CavityPlus

deepchem

Deep-learning models for Drug Discovery and Quantum Chemistry

espsim

Scoring of shape and ESP similarity with RDKit

graph_nets

Build Graph Nets in Tensorflow

guacamol

Benchmarks for generative chemistry

oddt

Open Drug Discovery Toolkit

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

retro_test

reversible-rnn

Code for reversible recurrent neural networks

rl_graph_generation

rxdock-dev

RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]

tdc

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development