An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Seamless operability between C++11 and Python

AutoDock Vina

Implementation of Lilly Medchem Rules - J Med Chem 2012

Computation using data flow graphs for scalable machine learning

Library for graph-based perturbation of RDKit molecules

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

Rust crate for linking against the RDKit C++ API

Spell checker for molecular graphs

Internal COSMO developments of LAMMPS source