Message Passing Neural Networks for Molecule Property Prediction
A library of free open source icons for science illustrations in biology...
A curated list of Python packages related to chemistry
Open Babel is a chemical toolbox designed to speak the many languages of...
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic...
Open-Source Quantum Chemistry – an electronic structure package in C++ d...
A PyTorch and TorchDrug based deep learning library for drug pair scorin...
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 D...
⚗ A package useful for chemistry written in Python
NWChem: Open Source High-Performance Computational Chemistry
Avogadro libraries provide 3D rendering, visualization, analysis and dat...
A small, highly performant JavaScript component for parsing and drawing ...
Periodum: An Interactive, Open-Source Periodic Table!