Quacpac TK 1.7.0

New features

  • OETautomerMolFunction has been deprecated and OETautomerOptions is now the preferred way to set options for the OEEnumerateTautomers function. OEEnumerateTautomers will now return an iterator of molecules optionally ordered by favorableness of the tautomer. Therefore, the first tautomer in the iterator is the same as what was previously returned by OETautomerMolFunction::GetMolecule.
  • A hard limit on the total number of atoms participating in tautomerization is now adjustable in OETautomerOptions. Additionally, an adjustable parameter maxZoneSize has been added for setting the maximum number of atoms that are allowed in a continuous tautomerization zone. Any molecule that exceeds either of these limits will cause OEEnumerateTautomers to return the input tautomer.
  • OETautomersLargestZoneSize function added to return the largest number of atoms in a continuous tautomerization zone for a particular molecule.