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| OEChem - API Manual
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double operator()(const OEMolBase &pattern, const OEMolBase &target,
OEAtomBase **atoms, OEBondBase **bonds)
Scoring function. This method is called automatically by the
OEMCSSearch class 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 and bonds 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 hex
value 0x0.
The integer part of the double precision 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. The decimal part
of the floating point value returned by the method is used to sort the
matches found by OEMCSSearch. For example, by scoring matches using
the function (number of atoms + (number of 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.
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