OEGetCIPStereoΒΆ

char OEGetCIPStereo(const OEChem::OEMolBase &mol,
                    const OEChem::OEAtomBase *atm)
char OEGetCIPStereo(const OEChem::OEMolBase &mol,
                    const OEChem::OEBondBase *bnd)

These functions return the Cahn-Ingold-Prelog descriptor for the given atom or bond stereo center, from the stereochemistry set on the OEMolBase. For chiral atom centers, the OEAtomBase form of this function returns either ‘R’ or ‘S’ for specified CIP stereo centers, ‘N’ for CIP stereo centers that don’t have stereo specified (i.e. OEAtomBase.HasStereoSpecified returns false), and ‘X’ for atoms that are not CIP stereo centers. For double bonds, the OEBondBase form of this function returns either ‘E’ or ‘Z’ specified CIP stereo centers, ‘N’ for CIP stereo centers that don’t have stereo specified (i.e. OEBondBase.HasStereoSpecified returns false), and ‘X’ for bonds that are not CIP stereo centers.