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1. openff-toolkit 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 322 93

2. openff-forcefields openff-forcefields Public

   Force fields produced by the Open Force Field Initiative

   Python 141 23

3. openff-bespokefit openff-bespokefit Public

   Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

   Python 62 9

4. openff-interchange openff-interchange Public

   A project (and object) for storing, manipulating, and converting molecular mechanics data.

   Python 71 23

5. openff-evaluator openff-evaluator Public

   A physical property evaluation toolkit from the Open Forcefield Consortium.

   Python 55 18

6. openff-recharge openff-recharge Public

   An automated framework for generating optimized partial charges for molecules

   Python 32 4