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pypi.org "pre-DFT" keyword

pmeff 2.0.0
PMEFF — a self-contained universal molecular force field (Z = 1..118), NumPy-only, with a depende...
16 versions - Latest release: 19 days ago - 188 downloads last month - 1 stars on GitHub - 1 maintainer
Related Keywords
force field 1 molecular mechanics 1 geometry optimization 1 computational chemistry 1 rdkit 1 moleditpy 1