OEPerceiveCIPStereo¶

unsigned int OEPerceiveCIPStereo(const OEMolBase& mol, const OEAtomBase* atom);

Perceives the Cahn-Ingold-Prelog descriptor for the given atom. The return value is taken from the OECIPAtomStereo namespace.

For a chiral atom center the function returns

• either OECIPAtomStereo.R or OECIPAtomStereo.S, if the atom has specified stereochemistry
• OECIPAtomStereo.UnspecStereo if the CIP atom stereo center has no specified stereo (i.e. when OEAtomBase.HasStereoSpecified returns false),

For a non-chiral atom, the function always returns OECIPAtomStereo.NotStereo.

unsigned int OEPerceiveCIPStereo(const OEMolBase& mol, const OEBondBase* bond);

Perceives the Cahn-Ingold-Prelog descriptor for the given bond stereo center. The return value is taken from the OECIPBondStereo namespace.

For a double bond, the function returns

• either OECIPBondStereo.E or OECIPBondStereo.Z, if the bond has specified stereochemistry
• OECIPBondStereo.UnspecStereo if the CIP bond stereo center has no specified stereo (i.e. when OEBondBase.HasStereoSpecified returns false)

For a non-chiral bond, the function always returns OECIPBondStereo.NotStereo.