Quacpac TK 1.6.2¶
Major bug fixes¶
- OEEnumerateTautomers was removing stereochemistry from all atoms that did not have a valence of 4. This has been fixed so that other types of atoms with legitimate stereochemistry, such as nitrogen and hypervalent atoms, no longer lose their stereochemistry information.
- OEEnumerateFormalCharges has been fixed to properly handle 3D input. Previously, 3D input would cause an incorrect number of hydrogen atoms and an incorrect valence state on adjusted heavy atoms.
Minor bug fixes¶
- OESetNeutralpHModel will no longer ionize difluoro, dichloro, and N-methyl acetamide.
- OESetNeutralpHModel will now use the molecule title when available instead of a smiles string for warning messages.
- OESetNeutralpHModel warning messages for bad valence have been clarified.
- OEAssignPartialCharges will no longer exit when using OECharges.AM1BCCNoSym with multiconformer molecules.