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Published 20 hours ago • verified publisher icon openforcefield

Incorrect dataset names

Open lilyminium opened this issue 7 months ago • 2 comments
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The following dataset names are incorrect in the top-level README table and the directory READMEs:

  • OpenFF Gen 2 Optimization Dataset Protomers v1.0 (should be "OpenFF Gen2 Optimization Dataset Protomers v1.0", no space)
  • OpenFF Torsion Benchmark Supplement Optimization Dataset v1.0 (should be "OpenFF Torsion Benchmark Supplement v1.0")

lilyminium avatar Apr 01 '25 04:04 lilyminium

Another metadata issue: 'OpenFF Aniline Para Opt v1.0' is incorrectly categorized in the torsiondrive table.

lilyminium avatar Apr 07 '25 04:04 lilyminium

More:

  • 'OpenFF-multiplicity-correction-torsion-drive-data-v1.1' should be 'OpenFF multiplicity correction torsion drive data v1.1', no dashes.
  • 'OpenFF-Protein-Capped-3-mer-Omega-v1.0' should be 'OpenFF Protein Capped 3-mer Omega v1.0'
  • 'OpenFF-RNA-Dinucleoside-Monophosphate-TorsionDrives-v1.0' should be 'OpenFF RNA Dinucleoside Monophosphate TorsionDrives v1.0'

lilyminium avatar Apr 07 '25 05:04 lilyminium