Quacpac TK 1.6.1

New features

• OEEnumerateTautomers will now allow interconversion of [NH2+]= and [NH3+]-.

• OETautomerMolFunction now has a warts option. Enabling this options will number the output molecules with an @ symbol.

Major bug fixes

Minor bug fixes

• OEEnumerateTautomers will now properly set stereochemistry on planar carbon to OEAtomStereo::Undefined. Previously, planar carbon could inherit stereochemistry from an input molecule with stereochemistry set on a tetrahedral carbon.

• A few bugs have been fixed in OESetNeutralpHModel involving quaternary nitrogen and protonated aromatic nitrogens.