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  1. 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 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 README.md 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
openforcefield/openforcefield
1 open

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