class OEMCSMaxBonds : public OEMCSFunc
OEMCSMaxBonds
class is an implementation of
OEMCSFunc
designed to order maximum common substructure matches
by the maximum number of bonds included in the graph match. If two
common structure matches have the same number of bonds, ties are split
based on the number of atoms contained in the match.
double operator()(const OEMolBase &pattern, const OEMolBase &target, OEAtomBase **atoms, OEBondBase **bonds)
OEMCSSearch
instance. The
method is called with the pattern molecule, target molecule, and arrays
and atoms and bonds containing the correspondences found for the a
common structure match. The method computes a value based on the
number of atoms and bonds in the common structure match which is used
to determine the maximum common structure match.
OEMCSFunc *CreateCopy() const
OEMCSMaxBonds
instance. The memory for the returned instance is allocated
dynamically. The operator delete
method should be called for
the returned instance to prevent a memory leak.