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

OETautomerOptions tautomer_options;
tautomer_options.SetMaxTautomersGenerated(4096);
tautomer_options.SetMaxTautomersToReturn(16);
tautomer_options.SetCarbonHybridization(true);
tautomer_options.SetMaxZoneSize(50);
tautomer_options.SetApplyWarts(true);

const bool pKa_norm = true;

OEGraphMol mol;
while(OEReadMolecule(ifs, mol))
{
  for(OEIter<OEMolBase> mi = OEGetReasonableTautomers(mol, tautomer_options, pKa_norm); mi; ++mi)
  {
    // work with tautomer