VASPy

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.

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Combining Psi4 and Numpy for education and development.

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).