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

Image metadata library and tools

vineyard (v6d): an in-memory immutable data manager. (Project under CNCF, TAG-Storage)

A deep learning framework for molecular docking

AutoDock Vina

DScribe is a python package for creating machine learning descriptors for atomistic systems.

HDR exposure merging

Development version of plumed 2

Visual Interactive Analysis of Molecular Dynamics

OpenMM plugin to define forces with neural networks

Publication quality path tracing in real time.

Sire Molecular Simulations Framework

High-performance operations for neural network potentials

The Chemical Data Processing Toolkit