OEGetUniqueProtomer¶

bool OEGetUniqueProtomer(OEChem::OEMolBase &dst, const OEChem::OEMolBase &mol)
bool OEGetUniqueProtomer(OEChem::OEMCMolBase &dst, const OEChem::OEMCMolBase &mol)

This function will attempt to produce a single protomer that can be used to generate a canonical representation of all tautomers of this molecule. All charge states or tautomer representations of a molecule should generate the same unique tautomer.

Note

The unique protomer is NOT necessarily the low energy tautomer, or a scientifically reasonable tautomer. It is a tautomer useful for generating canonical hash strings. The unique protomer can be used to generate single or multiple protomers suitable for visualization by passing then through the OEGetReasonableTautomers functions.