OEMCSSimFuncBase

class OEMCSSimFuncBase

OEMCSSimFuncBase is an abstract base class which defines the interface necessary to perform similarity calculations that populate OEMCSMolSimScore objects.

The following classes derive from this class:

• OEMCSTanimotoSim

• OEMCSTverskySim

See also

• OEMCSFragDatabase class

• OEMCSFragDatabase.GetScores class

• OEMCSFragDatabase.GetSortedScores class

Constructors

OEMCSSimFuncBase()

Default constructor.

operator()

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

Virtual const operator that takes three count values and computes the similarity value. Depending on the method, the counts provided may be either the atom or bond counts for the MCS core, query molecule and indexed molecule.

CreateCopy

OEMCSSimFuncBase *CreateCopy() const

OEMCSSimFuncBase.CreateCopy is a virtual constructor which allows copying of concrete derived objects using a reference to this base class.

GetMCSSimTypeString

std::string GetMCSSimTypeString() const

Returns a string representation of the concrete derived class.