Fit interpretable models. Explain blackbox machine learning.

OpenMM is a toolkit for molecular simulation using high performance GPU code.

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

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

A deep learning framework for molecular docking

Biomolecular simulation trajectory/data analysis.

LillyMol Public Code

ProCare: A Point Cloud Registration Approach to Align Protein Cavities