OEMCSTverskySim¶

class OEMCSTverskySim : public OEMedChem::OEMCSSimFuncBase

This class represents OEMCSTverskySim that calculates the Tversky similarity score.

Formula:

\(Sim_{Tversky}(A,B) = \frac{bothAB}{\alpha * onlyA + \beta * onlyB + bothAB}\)

The following methods are publicly inherited from OEMCSSimFuncBase:

operator()

CreateCopy

GetMCSSimTypeString

Constructors¶

OEMCSTverskySim()

Default constructor (\(\alpha = 0.95\), \(\beta = 0.05\))

OEMCSTverskySim(double tvAlpha = 0.95, double tvBeta = 0.05)

Constructor with arbitrary \(\alpha\) and \(\beta\) parameters.

operator()¶

double operator() (unsigned int commonAB, unsigned int totalA,  unsigned totalB) const

Returns the Tversky 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 OEMCSTverskySim object is dynamically allocated and owned by the caller.

GetAlpha¶

double GetAlpha() const

Returns the \(\alpha\) parameter from the OEMCSTverskySim class.

GetBeta¶

double GetBeta() const

Returns the \(\beta\) parameter from the OEMCSTverskySim class.

GetMCSSimTypeString¶

std::string GetMCSSimTypeString() const

Returns a string representation of the OEMCSTverskySim class.