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