Note
The aromaticity (see Aromaticity Perception chapter) has to be perceived by calling the OEAssignAromaticFlags function prior to calling OEPerceiveCIPStereo.
OEPerceiveCIPStereoΒΆ
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),
The function always returns OECIPAtomStereo.NotStereo for the following atoms:
- non-chiral atoms
- atoms that have invalid valence (checked by OECheckAtomValence)
See also
- OESetCIPStereo to set atom stereo from CIP stereo descriptor
- CIP Stereo Perception section
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.
See also
- OESetCIPStereo to set bond stereo from CIP stereo descriptor
- CIP Stereo Perception section