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() -> OEMCSTanimotoSim

Default constructor.

operator()

__call__(commonAB: int, totalA: int, totalB: int) -> float

Returns the Tanimoto similarity coefficient based on the fragment core counts for the fragment core, query molecule and indexed molecule.

CreateCopy

CreateCopy() -> OEMCSTanimotoSim

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

GetMCSSimTypeString() -> str

Returns a string representation of the OEMCSTanimotoSim class.