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: Artificial Intelligence 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.

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

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

Deep learning for molecules and materials book

⚗ A package useful for chemistry written in Python

The Chemistry Development Kit

NWChem: Open Source High-Performance Computational Chemistry

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.

Periodum: An Interactive, Open-Source Periodic Table!

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

A C++ library for efficient tensor network calculations

Python wrapper for the PubChem PUG REST API.