void OEMDLPerceiveParity(OEMolBase &mol)
This function sets the MDL stereo parity information for each atom
from the OEChem TK stereochemistry. Any atom that has tetrahedral stereo
specified has the corresponding MDL stereo parity value, one or two, placed in its
‘MDLParity’ generic data, with type
unsigned int. This MDL stereo
parity is relative to the current order of atoms returned by an
iterator of atoms across a molecule. All other atoms, non-chiral or
without stereo specified, have their MDL stereo parity set to zero or three.
This function is the opposite of the
This function assumes that atoms have stereo parity values assigned explicitly. This is generally automatic
when reading structure file formats, or via generation of conformers. For 3D structures
from other sources, an explicit call to the
OE3DToInternalStereo function prior to
calling this function may be required to ensure atom stereo parities are assigned based on the 3D coordinates.