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Papyrus-scripts v1.0

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@OlivierBeq OlivierBeq released this 25 Aug 13:47
· 77 commits to master since this release

Version 1.0 of the Papyrus-scripts library.

Allows one to:

  • download the Papyrus dataset
  • convert it from/to XZ to/from GZIP
  • match the data to structures of the Protein Data Bank
  • create FPSubSim2 (extension of FPSim2) files for similarity and substructure searches
  • filter the Papyrus data
  • model it with QSAR and PCM models
  • remove the data files