This version of QUACPAC has been built using OEToolkits 2018.Oct. The previous version was built using OEToolkits 2016.Feb.
The tautomers functionality has gone through major improvements, and the Tautomer application options have been redesigned to take advantage of these improvements.
Keto-enol tautomerization has been added to improve the canonical grouping of unique molecules by their representative tautomers.
Major bug fixes¶
The following issues has been fixed in Tautomers:
The handling of keto-enol tautomerization by default has been improved. The improvement extends to include imine-enamine tautomerization and related analogs. The keto and imine forms are favored except in the case of 1,3 diketones, where the internal hydrogen bond can be formed.
The process for generating reasonable tautomers for many simple and complex pyridone analogs, pyrrole analogs, and pyridine analogs have been improved.
An issue that caused double bonds and hydrogens to move too far through a series of sp3 centers has been fixed.
The default behavior of peptide tautomers and peptide stereochemistry have been improved.
Minor bug fixes¶
pKaTyper’s output now includes neutral species.