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@sverhoeven sverhoeven released this 16 May 08:55
· 70 commits to master since this release
v2.3.0
3751984

Library to interact with Kripo fragment, fingerprint and similarity data files.

KRIPO stands for Key Representation of Interaction in POckets, see reference for more information.

Added

  • Similarities
    • Histogram can output raw scores
    • Histogram can read frozen matrices using either lower or upper triangle
    • Export can be filtered by frag1 and/or pdb codes
    • Filter can be filtered by skip list or keep db
  • Use scripts in update steps
  • Pharmacophores
    • Store pharmocophore points in pytables table (#29)
    • Export pharmacophore points in *.phar format
    • Sub command to add points to table from a directory
    • Sub command to filter the pharmacophores points based on a fragments database
    • Sub command and webservice endpoint to fetch the pharmacophore points of a single fragment identifier (#30)
    • Canned method to fetch pharmacophores of a list fragment identifiers
  • Dive
    • Tag pdb in file by filename
    • Scripts to run it

Fixed

  • Connexion internal change broke web service server
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