Quacpac TK 1.8.0¶
OETautomerOptions::SetRankTautomerswas 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.
OEGetReasonableProtomeradded 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
oeamberlibrary. Please update build scripts accordingly to account for the new dependency.
OETautomersLargestZoneSizenow 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.
Minor bug fixes¶
OESetNeutralpHModelconsistency 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::Defaultconstant 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.
OEGetReasonableProtomertitle warting is not working correctly. All titles will be output “_1”. This will be fixed for the next release, 2015.Feb.