Quacpac TK 1.7.0¶
OETautomerMolFunctionhas been deprecated and
OETautomerOptionsis now the preferred way to set options for the
OEEnumerateTautomerswill 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
A hard limit on the total number of atoms participating in tautomerization is now adjustable in
OETautomerOptions. Additionally, an adjustable parameter
maxZoneSizehas 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
OEEnumerateTautomersto return the input tautomer.
OETautomersLargestZoneSizefunction added to return the largest number of atoms in a continuous tautomerization zone for a particular molecule.