chemistry

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): Multimodal Foundation for Therapeutic Science

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

Wolfram Language / Mathematica reimplementation in Rust (Wolfram oxidized)

A curated list of Cheminformatics libraries and software.

Web-based molecule sketcher

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

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

Deep learning for molecules and materials book

Diagrams of concepts in physics/chemistry/ML

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

⚗ A package useful for chemistry written in Python

NWChem: Open Source High-Performance Computational Chemistry

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

The Chemistry Development Kit

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

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

Python wrapper for the PubChem PUG REST API.