OEGetReasonableProtomers¶
OESystem::OEIterBase<OEChem::OEMolBase> *OEGetReasonableProtomers(const OEChem::OEMolBase &mol);
OESystem::OEIterBase<OEChem::OEMCMolBase> *OEGetReasonableProtomers(const OEChem::OEMCMolBase &mol);
This function will attempt to produce a series of protomers that will be a suitable ensemble of the molecule in a biological system. This state is defined as an aqueous environment with pH~7.4. The tautomers of the molecule are enumerated. For each enumerated tautomer a single charge state representing the predominate ionization at pH 7.4 is chosen. Ionization states of each charge state are NOT enumerated in this version.
See also
OEGetReasonableProtomerfunctionOEGetReasonableTautomersfunction