OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Repository Index
47,133 repositories indexed
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Python-centric Cookiecutter for Molecular Computational Chemistry Packages
- cookiecutter
- python-packages
- molecular-sciences
- conda-environment
Parsers and algorithms for computational chemistry logfiles
- python
- computational-chemistry
- quantum-chemistry
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