OEMCSTanimotoSim

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

Constructors

OEMCSTanimotoSim()

Default constructor.

operator()

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.

CreateCopy

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.

GetMCSSimTypeString

std::string GetMCSSimTypeString() const

Returns a string representation of the OEMCSTanimotoSim class.