OEDetermineComponents¶
unsigned int OEDetermineComponents(const OEMolBase &mol, unsigned int *parts)
Determines the connected components of a molecule. The
return value is the number of connected components found in the
molecule. If the molecule contains a single discrete molecule, the
return value is one. The ‘parts’ array must contain at least
OEMolBase.GetMaxAtomIdx elements, and upon return
it contains a mapping indexed by OEAtomBase.GetIdx
of which part or connected component each atom is in. The parts are
numbered from one, up to and including the return value of the
function.
See also
Example program parts2mols.py