3D-e-Chem/kripodb: v2.3.0

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