1.Mariewelt / OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
+6 stars
from 753 · score 1.95
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2.cclib / cclib
Parsers and algorithms for computational chemistry logfiles
+4 stars
from 428 · score 1.61
3.MolSSI / cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
+1 stars
from 464 · score 0.69
4.LigandPro / Matcha
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
+1 stars
from 36 · score 0.69