OEGetReasonableTautomers¶

OESystem::OEIterBase<OEChem::OEMolBase> *
  OEGetReasonableTautomers(const OEChem::OEMolBase &mol,
                           const OETautomerOptions &opts=OETautomerOptions(),
                           bool pKaNorm=true);
OESystem::OEIterBase<OEChem::OEMCMolBase> *
  OEGetReasonableTautomers(const OEChem::OEMCMolBase &mol,
                           const OETautomerOptions &opts=OETautomerOptions(),
                           bool pKaNorm=true);

This function takes a const input molecule that is to be tautomerized and the tautomers are returned as an iterator over molecules. The function is overloaded to handle both single (OEMolBase) and multi-conformer (OEMCMolBase) molecules.

mol: The molecule being tautomerized.
opts: The OETautomerOptions object that stores properties that influence tautomerization process.
pKaNorm: This parameter determines whether to apply pKa normalization. If true the ionization state of each tautomer will be assigned to a predominate state at pH~7.4.

Example of tautomerizing a molecule

tautomer_options = oequacpac.OETautomerOptions()
tautomer_options.SetMaxTautomersGenerated(4096)
tautomer_options.SetMaxTautomersToReturn(16)
tautomer_options.SetCarbonHybridization(True)
tautomer_options.SetMaxZoneSize(50)
tautomer_options.SetApplyWarts(True)

pKa_norm = True

for mol in ifs.GetOEGraphMols():
    for tautomer in oequacpac.OEGetReasonableTautomers(mol, tautomer_options, pKa_norm):
        # work with tautomer