Message Passing Neural Networks for Molecule Property Prediction

A library of free open source icons for science illustrations in biology and chemistry

A curated list of Python packages related to chemistry

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

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

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

A curated list of Cheminformatics libraries and software.

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

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

Deep learning for molecules and materials book

⚗ A package useful for chemistry written in Python

NWChem: Open Source High-Performance Computational Chemistry

The Chemistry Development Kit

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

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

Python version of the amazing Reaction Mechanism Generator (RMG).

Python wrapper for the PubChem PUG REST API.

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

Curated list of known efforts in materials informatics, i.e. in modern materials science