QUACPAC 2.0.0

November 2018

  • This version of QUACPAC has been built using OEToolkits 2018.Oct. The previous version was built using OEToolkits 2016.Feb.

New features

  • 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.