Quacpac TK 1.8.0¶
Passing true to OETautomerOptions.SetRankTautomers was dramatically improved to provide a low-energy, medicinally-relevant “reasonable” tautomeric form that is suitable for depiction for chemists. Significant improvements were made to the “reasonable” tautomer algorithm that effect the aliphatic and non-aromatic resonance portions of tautomers.
Made conversion of carboxylates to diols and nitros to di-hydroxy amines very unfavorable.
Made generation of unnecessary, non-dative, formal charges unfavorable.
Improved accounting for exocyclic bonds adjacent to aromatic rings.
Set priority for aliphatic double bond position that could be arbitrary in prior versions.
OEGetReasonableProtomer added to provide a convenient “best practices” function to generate a most chemically reasonable tautomerization and ionization state for a molecule. The function yields a low-energy medicinally relevant protomer suitable for depiction for chemists.
Minor bug fixes¶
- OESetNeutralpHModel consistency has been improved by forcing the molecule to use the OpenEye aromaticity model before applying pH rules (pattern matching) to molecules from heterogeneous source or file formats.
- OECharges.Default constant is now the exact same value as OECharges.MMFF94. Previously, it was a different numerical value, making comparison un-necessarily difficult. Note, the default charging model is still the same.
- OEGetReasonableProtomer title warting is not working correctly. All titles will be output “_1”. This will be fixed for the next release, 2015.Feb.