protein-ligand-benchmark - 0.2.1 Addition of `pde10`, repo improvements

This release - adds the pde10 target and associated ligands - switches unit handling from pint to openff-units - addition of CITATION.cff - documentation and repository CI improvements

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.

- Python
Published by dotsdl almost 4 years ago

protein-ligand-benchmark - 0.2.0 Addition of new targets

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.

- Python
Published by dfhahn over 4 years ago

protein-ligand-benchmark - 0.1.2. Release to create Zenodo record

This release is identical to 0.1.1

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.

- Python
Published by dfhahn almost 5 years ago

protein-ligand-benchmark - 0.1.1 Minor feature and bugfix release

This release improves the meta data format, fixes bugs and updates the documentation.

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.

- Python
Published by dfhahn almost 5 years ago

protein-ligand-benchmark - PLBenchmarks 0.1.0

PLBenchmarks 0.1.0

This is the initial pre-release of PLBenchmarks.

- Python
Published by mattwthompson about 5 years ago