GraphSim TK 2.0.1

Minor bug fixes

  • If a molecule being fingerprinted has only hydrogen atom(s), for example molecule [H], then an empty fingerprint is generated, that is, all bits of the fingerprint are set to zero. All hydrogens of the molecule (polar, stereo, isotope, charge) are suppressed before generating its fingerprint.
  • If the shell of the circular fingerprint can not be extended, for example, all atoms of the molecule are already being considered, then the search is terminated. This modification does not effect the generated circular fingerprints, it only makes the generation process faster.
  • Some of the algorithms generating fingerprints can return the same fragment of a molecule more than once. For example the path fingerprint enumerates both OC and CO. These duplicates are now filtered out when calling the OEGetFPOverlap function. Two overlaps are considered equivalent only if they store the same target and pattern atoms and bonds, not considering the correspondence between the pattern and target atoms and bonds.