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@openforcefield

Open Force Field Initiative

An open source, open science, and open data approach to better force fields
README.md

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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 321 93

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 140 23

  3. openff-bespokefit openff-bespokefit Public

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

    Python 61 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

Repositories

Showing 10 of 74 repositories
  • openforcefield.org Public

    Hugo website source for openforcefield.org

    openforcefield/openforcefield.org’s past year of commit activity
    JavaScript 7 14 11 1 Updated Dec 13, 2024
  • openff-docs Public

    Documentation for the Open Force Field ecosystem

    openforcefield/openff-docs’s past year of commit activity
    Jupyter Notebook 0 MIT 2 15 4 Updated Dec 13, 2024
  • 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

    openforcefield/openff-toolkit’s past year of commit activity
    Python 321 MIT 93 227 (1 issue needs help) 13 Updated Dec 13, 2024
  • qca-dataset-submission Public

    Data generation and submission scripts for the QCArchive ecosystem.

    openforcefield/qca-dataset-submission’s past year of commit activity
    Jupyter Notebook 33 6 55 5 Updated Dec 12, 2024
  • yammbs-dataset-submission Public

    Input files and scripts for benchmarking OpenFF force fields with yammbs

    openforcefield/yammbs-dataset-submission’s past year of commit activity
    Python 0 MIT 0 1 1 Updated Dec 12, 2024
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Jupyter Notebook 3 MIT 1 5 3 Updated Dec 12, 2024
  • openff-qcsubmit Public

    Automated tools for submitting molecules to QCFractal

    openforcefield/openff-qcsubmit’s past year of commit activity
    Python 26 MIT 4 33 8 Updated Dec 12, 2024
  • review-protein-benchmark-datasets Public
    openforcefield/review-protein-benchmark-datasets’s past year of commit activity
    TeX 0 CC-BY-4.0 0 0 0 Updated Dec 12, 2024
  • openff-interchange Public

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

    openforcefield/openff-interchange’s past year of commit activity
    Python 71 MIT 23 74 (5 issues need help) 13 Updated Dec 11, 2024
  • status Public

    Assorted maintenance tools within the Open Force Field software stack

    openforcefield/status’s past year of commit activity
    Shell 8 MIT 3 6 3 Updated Dec 11, 2024
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