Quacpac TK 1.4.1

Bug Fixes

  • OESetNeutralpHModel has been added to the Java and Python wrappers.
  • Bug has been fixed in OEAssignPartialCharges where it sometimes did not return false after a failure to assign charges. Now this function should always return false if charges are not set.
  • Fixed tetronic acid rule in OESetNeutralpHModel to allow matching of aromatic bonds.