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1. openforcefield/openff-toolkit openforcefield/openff-toolkit Public

   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 377 101

2. openforcefield/openff-forcefields openforcefield/openff-forcefields Public

   Force fields produced by the Open Force Field Initiative

   Python 174 26

3. MolSSI/cookiecutter-cms MolSSI/cookiecutter-cms Public

   Python-centric Cookiecutter for Molecular Computational Chemistry Packages

   Python 443 91

4. openforcefield/smirnoff99Frosst openforcefield/smirnoff99Frosst Public

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

   Python 31 8

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

   Biology and Chemistry Computational Research

   Jupyter Notebook 7 4

6. rdkit/UGM_2024 rdkit/UGM_2024 Public

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

   Jupyter Notebook 27 13