ai2-kit

Message Passing Neural Networks for Molecule Property Prediction

A deep learning package for many-body potential energy representation and molecular dynamics

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

A curated list of Cheminformatics libraries and software.

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

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.

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

Automatically extract chemical information from scientific documents

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).