bool OEGetReasonableProtomer(OEChem::OEMolBase &mol) bool OEGetReasonableProtomer(OEChem::OEMCMolBase &mol)
This function will attempt to produce a single protomer that will be a suitable representation of the molecule in a biological system. This state is defined as an aqueous environment with pH~7.4 and a tautomer from among the predominate tautomers that is favored by medicinal chemists. This function is intended to be suitable for preparing molecules to display to chemists. The molecules are quite consistent, but should not be considered a canonical form in this version.
The process of the OEGetReasonableProtomer function is the following:
This function removes the molecule coordinates.