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.