Published May 31, 2022 | Version 0.2.1
Software Open

Protein-Ligand Benchmark Dataset for Free Energy Calculations

Creators

  • 1. Computational Chemistry, Janssen Research & Development
  • 2. Software Scientist, Open Force Field Initiative

Description

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.

Notes

If you use this software, please cite both the article from preferred-citation and the software itself.

Files

openforcefield/protein-ligand-benchmark-0.2.1.zip

Files (30.7 MB)

Additional details

Related works

Is supplement to
https://github.com/openforcefield/protein-ligand-benchmark/tree/0.2.1 (URL)