AMPL

Message Passing Neural Networks for Molecule Property Prediction

Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

Python package for graph neural networks in chemistry and biology

A curated list of Cheminformatics libraries and software.

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

A tool for retrosynthetic planning

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Deep Reinforcement Learning for de-novo Drug Design