bool OEPerceiveChiral(OEMolBase &mol, bool carbonOnly=false)
Perceives whether an atom or a bond in a molecule is chiral and updates the ‘chiral’ property accordingly. Because this function is based on the symmetry classes of a molecule, as a side-effect, it also sets the ‘symmetry’ property of all the atoms the molecule to be their ‘explicit hydrogen suppressed’ symmetry class, by calling the OEChem TK function OEPerceiveSymmetry. The default behavior is to perceive nitrogens that can undergo nitrogen inversion as chiral centers. This behavior can be turned off with the optional carbonOnly flag. Before calling OEPerceiveChiral with a different flag it is important to first clear the existing chiral perception using OEClearChiralPerception.
- OEClearChiralPerception to clear existing chiral perception