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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 311 90

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 131 23

  3. openff-bespokefit openff-bespokefit Public

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

    Python 59 9

  4. openff-interchange openff-interchange Public

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

    Python 71 22

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 54 18

  6. openff-recharge openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 32 4

Repositories

Showing 10 of 72 repositories
  • 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 311 MIT 90 226 (1 issue needs help) 13 Updated Sep 27, 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 22 98 (5 issues need help) 9 Updated Sep 27, 2024
  • openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    openforcefield/openff-evaluator’s past year of commit activity
    Python 54 MIT 18 23 7 Updated Sep 27, 2024
  • status Public

    Assorted maintenance tools within the Open Force Field software stack

    openforcefield/status’s past year of commit activity
    Shell 7 MIT 3 7 5 Updated Sep 27, 2024
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Python 3 MIT 1 4 4 Updated Sep 27, 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 28 6 61 2 Updated Sep 27, 2024
  • openff-qcsubmit Public

    Automated tools for submitting molecules to QCFractal

    openforcefield/openff-qcsubmit’s past year of commit activity
    Python 26 MIT 4 30 6 Updated Sep 26, 2024
  • anything-goes Public

    A repo for anything users/developers find interesting and want to share

    openforcefield/anything-goes’s past year of commit activity
    Jupyter Notebook 6 MIT 1 0 0 Updated Sep 26, 2024
  • openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    openforcefield/openff-recharge’s past year of commit activity
    Python 32 MIT 4 4 3 Updated Sep 23, 2024
  • openff-fragmenter Public

    Fragment molecules for quantum mechanics torsion scans

    openforcefield/openff-fragmenter’s past year of commit activity
    Python 41 MIT 13 5 1 Updated Sep 23, 2024
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