Quacpac TK 1.8.0¶

New features¶

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.

The C++ Quacpac TK library, oequacpac, now links against the oeamber library. Please update build scripts accordingly to account for the new dependency.

OETautomersLargestZoneSize now overloaded with a more convenient function that does not require constructing a OETautomerOptions object to explore the maximum zone size considered for tautomerization of a molecule.

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.