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Achievement: Arctic Code Vault ContributorAchievement: Pull Sharkx3Achievement: Starstruck
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Achievement: Arctic Code Vault ContributorAchievement: Pull Sharkx3Achievement: Starstruck
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Pinned

  1. openforcefield/cmiles openforcefield/cmiles Public

    Generate canonical molecule identifiers for quantum chemistry database

    Jupyter Notebook 23 7

  2. openforcefield/openff-fragmenter openforcefield/openff-fragmenter Public

    Fragment molecules for quantum mechanics torsion scans

    Python 42 13

  3. cpdetect cpdetect Public

    Forked from choderalab/cpdetect

    Change Point detection

    Python

  4. choderalab/torsionfit choderalab/torsionfit Public

    Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.

    Rich Text Format 19 5