Repository Index

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

• diffusion-models
• docking
• binding
• computational-biology

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

• quantum-chemistry
• c-plus-plus
• python
• computational-chemistry

WebGL accelerated JavaScript molecular graphics library

• molecular-graphics
• molecular-modeling
• computational-biology
• computational-chemistry

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

• computational-chemistry
• computational-biology
• deep-learning
• deep-neural-networks

Parsers and algorithms for computational chemistry logfiles

• python
• computational-chemistry
• quantum-chemistry

Descriptor computation(chemistry) and (optional) storage for machine learning

Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.

• alphafold3
• docking
• drug-design
• drug-discovery