RDKit
Open-source cheminformatics and machine learning.
RDDataManip Namespace Reference

Classes

class  MetricMatrixCalc
 A generic metric matrix calculator (e.g similarity matrix or distance matrix) More...
 

Functions

template<typename T1 , typename T2 >
double EuclideanDistanceMetric (const T1 &v1, const T2 &v2, unsigned int dim)
 return the Euclidean distance between two vectors More...
 
template<typename T1 , typename T2 >
double TanimotoDistanceMetric (const T1 &bv1, const T2 &bv2, unsigned int dim)
 return the Tanimoto distance (1-TanimotoSimilarity) between two bit vectors More...
 
template<typename T1 , typename T2 >
double TanimotoSimilarityMetric (const T1 &bv1, const T2 &bv2, unsigned int dim)
 return the Tanimoto similarity between two bit vectors More...
 

Function Documentation

template<typename T1 , typename T2 >
double RDDataManip::EuclideanDistanceMetric ( const T1 &  v1,
const T2 &  v2,
unsigned int  dim 
)

return the Euclidean distance between two vectors

Definition at line 19 of file MetricFuncs.h.

template<typename T1 , typename T2 >
double RDDataManip::TanimotoDistanceMetric ( const T1 &  bv1,
const T2 &  bv2,
unsigned int  dim 
)

return the Tanimoto distance (1-TanimotoSimilarity) between two bit vectors

Definition at line 33 of file MetricFuncs.h.

References RDUNUSED_PARAM, SimilarityWrapper(), and TanimotoSimilarity().

template<typename T1 , typename T2 >
double RDDataManip::TanimotoSimilarityMetric ( const T1 &  bv1,
const T2 &  bv2,
unsigned int  dim 
)

return the Tanimoto similarity between two bit vectors

Definition at line 45 of file MetricFuncs.h.

References RDUNUSED_PARAM, SimilarityWrapper(), and TanimotoSimilarity().