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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 417 108

2. MobleyLab/openff-spellbook MobleyLab/openff-spellbook Public

   Handy functionality for working with OpenFF data

   Python 3 2

3. pcurve pcurve Public

   A multicore python implementation of a Boltzmann-weighted principal curve

   Python 1

4. grtool grtool Public

   Research-grade tool to study performance of threaded, GPU accelerated rigid rotation of 3D coordinates

   C

5. ambermd_util ambermd_util Public

   A collection of tools in bash to facilitate work using the AMBER molecular dynamics simulation package

   Shell

6. besmarts besmarts Public

   A toolkit for data-driven force field design based on binary-encoded SMARTS

   Python 7 3