@openforcefield

Open Force Field Initiative

An open collaboration to explore new ideas in forcefield development. The key repository at present is openforcefield, containing our parameterization engine.

Pinned repositories

  1. openforcefield

    The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

    Jupyter Notebook 37 5

  2. smirnoff99Frosst

    A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

    Python 6 4

  3. fragmenter

    Fragment molecules for quantum mechanics torsion scans

    Python 4 1

  4. MiniDrugBank

    A repository to track the creation and evolution of the MiniDrugBank Molecule set

    Jupyter Notebook 1 3

  5. smarty

    Chemical perception tree automated exploration tool.

    Python 11 6

  6. cmiles

    Generate canonical SMILES with canonical mapping

    Python 2

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