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Published November 12, 2021 | Version 0.2.0
Software Open

openforcefield/protein-ligand-benchmark: 0.2.0 Addition of new targets

Authors/Creators

  • 1. @openforcefield

Description

This release

  • adds data for 7 targets: cdk8, eg5, hif2a, pfkfb3, shp2, syk, tnks2 of the Merck fep-benchmark dataset
  • migration to new openforcefield namespace (now compatible with openff-toolkit 0.9.0 and higher)
  • minor changes in metadata

For details, please see our documentation

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

Files

openforcefield/protein-ligand-benchmark-0.2.0.zip

Files (27.8 MB)

Additional details