class OEMCSTanimotoSim : public OEMedChem::OEMCSSimFuncBase
This class represents OEMCSTanimotoSim that calculates the Tanimoto similarity score.
Formula:
\(Sim_{Tanimoto}(A,B) = \frac{bothAB}{|A| + |B| - bothAB} = \frac{bothAB}{onlyA + onlyB + bothAB}\)
The following methods are publicly inherited from OEMCSSimFuncBase:
| operator() | CreateCopy | GetMCSSimTypeString |
double operator() (unsigned int commonAB, unsigned int totalA, unsigned totalB) const
Returns the Tanimoto similarity coefficient based on the fragment core counts for the fragment core, query molecule and indexed molecule.
OEMedChem::OEMCSSimFuncBase *CreateCopy() const
Deep copy constructor that returns a copy of the object. The memory for the returned OEMCSTanimotoSim object is dynamically allocated and owned by the caller.
std::string GetMCSSimTypeString() const
Returns a string representation of the OEMCSTanimotoSim class.