RDKit
Open-source cheminformatics and machine learning.
RGroupFingerprintScore.h File Reference
#include "RGroupMatch.h"
#include <vector>

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Classes

struct  RDKit::VarianceDataForLabel
 
struct  RDKit::FingerprintVarianceScoreData
 

Namespaces

 RDKit
 Std stuff.
 

Functions

RDKIT_RGROUPDECOMPOSITION_EXPORT double RDKit::fingerprintVarianceScore (const std::vector< size_t > &permutation, const std::vector< std::vector< RGroupMatch >> &matches, const std::set< int > &labels, FingerprintVarianceScoreData *fingerprintVarianceScoreData=nullptr)