GraphSim TK 2.2.0

Major bug fixes

• OEFPType::MACCS166 fingerprints bit “91” and bit “92” have been fixed to behave properly. The previous behavior was the following:

  • Bit 91 could have been turned on by either [#8]~[#6](~[#7])~[#6] or [#6H3]~[!#6;!#1].

  • Bit 92 was never turned on.

  The behavior has been fixed to do the following:

  • Bit 91 is now only turned on by [#8]~[#6](~[#7])~[#6].

  • Bit 92 is now turned on by [#6H3]~[!#6;!#1].

  Warning

  This change was required to revise the version of the OEFPType::MACCS166 fingerprints from 2.0.0 to 2.2.0.

  For more information about version numbers, see the Fingerprint version number section.

• The customizable fingerprints (OEFPType::Path, OEFPType::Tree, and OEFPType::Circular) can now be generated without encoding any atom or bond properties by using the OEFPAtomType::None or OEFPBondType::None constants, respectively. However, a warning will be thrown if using OEFPAtomType::None and OEFPBondType::None constants together.

Documentation fixes

• Code snippets have been added to the following functions that print the string representation of generated fingerprints:

  • OEMakeCircularFP function

  • OEMakePathFP function

  • OEMakeTreeFP function

  Hint

  The string representation reveals information about the fingerprinting method and the parameters being used to generate the fingerprint.