3.21.1 Constructor

OEMCSMaxAtomsCompleteCycles(double a=1.0)

The constructor takes a double precision scaling factor as argument, with a default value of '1.0'. The scaling (or penalty) factor is used to subtract from the total score composed of matching atoms and bonds the number of pattern ring bonds that are not matches by a target bond. This has the affect of scoring matches more highly when pattern ring bonds are matched.

double operator()(const OEMolBase &pattern,
                  const OEMolBase &target,
                  OEAtomBase **atoms,
                  OEBondBase **bonds)

This method is called by its parent 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

Deep copy constructor. This method returns an OEMCSMaxAtomsCompleteCycles 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.

				OEChem - API Manual Version 1.3.1

				OEChem - API Manual Version 1.3.1