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aizynthfinder

A tool for retrosynthetic planning

armsd

open toolbox for structural comparison

askcos_synthesizability

chemprop

Message Passing Neural Networks for Molecule Property Prediction

deeplytough

descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

fragment-based-dgm

Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)

grover

This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data

ligdream

Novel molecules from a reference shape!

masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

molpal

active learning for accelerated high-throughput virtual screening

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

pretrain-gnns

Strategies for Pre-training Graph Neural Networks

prin

Pointwise Rotation-Invariant Network

syntalinker

Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

synthesis-dags

Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"