OEMCSMaxBonds¶
class OEMCSMaxBonds : public OEMCSFunc
This class represents OEMCSMaxBonds.
The 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.
See also
MCS scoring functions section
OEMCSSearch.SetMCSFuncmethodOECliqueSearch.SetMCSFuncmethod
The following methods are publicly inherited from OEMCSFunc:
operator()¶
double operator()(const OEMolBase &, const OEMolBase &, OEAtomBase **,
OEBondBase **)
This method is called by its parent OEMCSSearch
or OECliqueSearch object.
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.
Scoring function:
\(num.\ of\ mapped\ bonds + \frac{num.\ of\ mapped\ atoms}{100}\)
CreateCopy¶
OEMCSFunc *CreateCopy() const
Deep copy constructor that returns a copy of the object.
The memory for the returned OEMCSMaxBonds
object is dynamically allocated and owned by the caller.