Skip to content

1.2.0

Compare
Choose a tag to compare
@sverhoeven sverhoeven released this 11 Feb 09:12
· 329 commits to master since this release

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

  • Prefix to canned fragments lookups (#11)
  • PDB meta data to fragments db (#6)
  • Limit to distance matrix searches (#5)

Changed

  • Merging of distance matrix files more robust (#10)
  • Tanimoto coefficient is rounded up (#7)