Quacpac TK 1.5.0

New Features

  • Major improvement for carbon hybridization. Now carbon atoms with bonds to one, two, or three heavy atoms are able to change hybridization state. However, only carbons close to an appropriate heteroatom are allowed to change hybridization state. Additionally, unreasonable charge states of carbon have been removed. Now the enabling the ch3flag option will only generate tautomers appropriate for the given level.
  • Improvement of the mostAro option, particularly involving exocyclic heteroatoms.
  • Added stereo preservation flag to OEEnumerateTautomers with a default of false. Stereo chemistry can be lost during creation and removal of double bonds, but if the user desires a certain stereo setting to be preserved this flag will prevent the associated atoms and bonds from taking part in tautomerization.
  • Improvements to pka states.
  • AmberFF94 charges can now be applied to standard protein residues.