OEMCSFunc¶
class OEMCSFunc
The OEMCSFunc is an abstract base class that defines the API used for scoring subgraph matches.
The scores generated by implementations of OEMCSFunc influence the sorting and retention of maximum common subgraph matches generated by the OEMCSSearch and the OECliqueSearch classes.
- The following classes derive from this class:
See also
OEMCSSearch.SetMCSFuncmethodOECliqueSearch.SetMCSFuncmethod
Note
Custom implementation of OEMCSFunc can be done by deriving from the OEMCSFunc class and implementing all of the methods listed below.
operator()¶
double operator()(const OEMolBase &pattern, const OEMolBase &target,
OEAtomBase **amap, OEBondBase **bmap)=0
This method is called automatically by the OEMCSSearch and OECliqueSearch classes when a common subgraph of two molecules is identified.
The ‘pattern’ (query) molecule and ‘target’ molecule currently being matched are passed as the first and second arguments to the function. The arrays of pointers to atoms (‘amap’) and bonds (‘bmap’) hold the atom and bond correspondences between the pattern and target. The arrays are the length of the maximum atom and bond indices of the pattern molecule. The indices of the atoms and bonds in the pattern molecule can be used to look up the corresponding atoms and bonds in the target molecule. Subgraphs may not include all pattern atoms. Array positions for unmatched atoms and bonds are assigned to the NULL pointer.
The integer part of the floating point value returned by the method is used to determine maximal common subgraphs.
All integer part scores which are smaller than the maximum
computed value for any subgraph are discarded by
OEMCSSearch.
In case of OECliqueSearch the any subgraph are
discarded that has a smaller scoring value than the maximum
score minus the ‘range’ set by
OECliqueSearch.SetSaveRange.
The decimal part of the floating point value returned by the method is used to sort the matches found by OEMCSSearch or OECliqueSearch For example, by scoring matches using the function
\(num.\ of\ mapped\ atoms + \frac{num.\ of\ mapped\ bonds}{100}\)
all matches which have the same number of subgraph atoms would be retained but the matches would be returned in order of decreasing number of bonds matched.