RDKit
Open-source cheminformatics and machine learning.
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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 | |
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 | |
template<typename T1 , typename T2 > | |
double | TanimotoSimilarityMetric (const T1 &bv1, const T2 &bv2, unsigned int dim) |
return the Tanimoto similarity between two bit vectors | |
double RDDataManip::EuclideanDistanceMetric | ( | const T1 & | v1, |
const T2 & | v2, | ||
unsigned int | dim | ||
) |
return the Euclidean distance between two vectors
Definition at line 20 of file MetricFuncs.h.
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 34 of file MetricFuncs.h.
References RDUNUSED_PARAM, SimilarityWrapper(), and TanimotoSimilarity().
double RDDataManip::TanimotoSimilarityMetric | ( | const T1 & | bv1, |
const T2 & | bv2, | ||
unsigned int | dim | ||
) |
return the Tanimoto similarity between two bit vectors
Definition at line 46 of file MetricFuncs.h.
References RDUNUSED_PARAM, SimilarityWrapper(), and TanimotoSimilarity().