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.

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