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.
GetMCSSimTypeString¶
std::string GetMCSSimTypeString() const
Returns a string representation of the OEMCSTverskySim class.