Quacpac TK 1.8.3

New features

• OEGetReasonableProtomer and OEEnumerateTautomers with OETautomerOptions with the OETautomerOptions.SetRankTautomers set to true have improved handling of diols and nitro groups in recognition of the most reasonable tautomers.

• OEGetReasonableProtomer and OEEnumerateTautomers with OETautomerOptions with the OETautomerOptions.SetRankTautomers set to true now employ a second-stage approach in cases where the first set of generated tautomers produces no desirable tautomeric states.

Major bug fixes

• OEGetReasonableProtomer will no longer have the side-effect of resetting the atomic coordinates to the origin.