OEPerceiveSymmetry

bool OEPerceiveSymmetry(OEMolBase &, bool includeH=true, bool automorph=false)

Set the structural symmetry class of each atom of the given molecule. Symmetry classes are numbered sequentially from one up to the maximum number of atoms in the molecule for totally asymmetric molecules. The assigned symmetry class for each atom may be retrieved using the OEAtomBase.GetSymmetryClass method.

The ‘includeH’ parameter is used to specify whether implicit hydrogens should be considered distinct from explicit hydrogens. Normally, a molecule will have all hydrogens either implicitly represented or explicitly represented so this option shouldn’t affect symmetries.