Published November 12, 2021
| Version 0.2.0
Software
Open
openforcefield/protein-ligand-benchmark: 0.2.0 Addition of new targets
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)
| Name | Size | Download all |
|---|---|---|
|
md5:21d31919f8d008f3531fd3b1a923e8c2
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27.8 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/openforcefield/protein-ligand-benchmark/tree/0.2.0 (URL)