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  1. A management system for optimising and benchmarking molecular force fields against physical property data.

    Python 4

  2. The scripts, inputs, and results generated for the OpenFF Evaluator publication.

    TeX

  3. A playground for applying graph convolutional networks to molecules.

    Python 2 1

  4. A space for testing out projects based on Bayesian methods.

    Python 1

1,817 contributions in the last year

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Contribution activity

January 2021

Created 2 repositories

Created a pull request in openforcefield/openff-toolkit that received 10 comments

Migrate openforcefield to openff.toolkit

Description This PR handles the migration over to the new openff-toolkit package name and the namespace migration such that the package will be imp…

+911 −1,001 10 comments

Created an issue in openforcefield/openff-toolkit that received 8 comments

Migrate openforcefield to openff.toolkit

Description This issues tracks the progress of migrating the openforcefield package to the new openff-toolkit and the openforcefields package to th…

8 comments
Opened 4 other issues in 3 repositories
openforcefield/openff-toolkit
1 closed 1 open
openforcefield/openff-evaluator
1 closed
mdtraj/mdtraj
1 open

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