OEDetermineComponentsΒΆ

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