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1. openforcefield/openff-toolkitopenforcefield/openff-toolkitPublic

   The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

   Python 410 106

2. openforcefield/openff-forcefieldsopenforcefield/openff-forcefieldsPublic

   Force fields produced by the Open Force Field Initiative

   Python 190 28

3. MolSSI/cookiecutter-cmsMolSSI/cookiecutter-cmsPublic

   Python-centric Cookiecutter for Molecular Computational Chemistry Packages

   Python 461 93

4. openforcefield/smirnoff99Frosstopenforcefield/smirnoff99FrosstPublic archive

   A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

   Python 31 8

5. ctlee/BioChemCoRe-2018ctlee/BioChemCoRe-2018Public

   Biology and Chemistry Computational Research

   Jupyter Notebook 7 4

6. rdkit/UGM_2024rdkit/UGM_2024Public

   13th RDKit UGM. 11-13 September in Zurich, Switzerland

   Jupyter Notebook 28 13