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  1. The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at

    Jupyter Notebook 119 38

  2. Force fields produced by the Open Force Field Initiative

    Python 22 8

  3. Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    Python 169 41

  4. A pocket volume analyzer for use in protein modeling.

    Python 20 6

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

    Python 20 6

  6. Biology and Chemistry Computational Research

    Jupyter Notebook 3 3

1,173 contributions in the last year

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Contribution activity

December 1, 2020

j-wags has no activity yet for this period.

November 2020

Created a pull request in openforcefield/qca-dataset-submission that received 3 comments

[do not merge] Test against maliciously named dataset

Created a new folder in the submissions directory containing the dataset Added describing the dataset see here for examples All files…

+18,694 −0 3 comments
Reviewed 12 pull requests in 7 repositories
openforcefield/openforcefield 6 pull requests
conda-forge/cmiles-feedstock 1 pull request
openforcefield/qca-dataset-submission 1 pull request
slochower/pAPRika 1 pull request
openforcefield/openff-benchmark 1 pull request
conda-forge/staged-recipes 1 pull request
openforcefield/openff-cli 1 pull request
Opened 1 issue in 1 repository
1 open

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