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:
See also
OEMCSFragDatabase
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.