RDKit
Open-source cheminformatics and machine learning.
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RDKit::FingerprintVarianceScoreData Struct Reference

#include <RGroupFingerprintScore.h>

Public Member Functions

double fingerprintVarianceGroupScore ()
 
void addVarianceData (int matchNumber, int permutationNumber, const std::vector< std::vector< RGroupMatch > > &matches, const std::set< int > &labels)
 
void removeVarianceData (int matchNumber, int permutationNumber, const std::vector< std::vector< RGroupMatch > > &matches, const std::set< int > &labels)
 
void clear ()
 

Public Attributes

size_t numberOfMissingUserRGroups = 0
 
size_t numberOfMolecules = 0
 
std::map< int, std::shared_ptr< VarianceDataForLabel > > labelsToVarianceData
 

Detailed Description

Definition at line 42 of file RGroupFingerprintScore.h.

Member Function Documentation

◆ addVarianceData()

void RDKit::FingerprintVarianceScoreData::addVarianceData ( int  matchNumber,
int  permutationNumber,
const std::vector< std::vector< RGroupMatch > > &  matches,
const std::set< int > &  labels 
)

◆ clear()

void RDKit::FingerprintVarianceScoreData::clear ( )

◆ fingerprintVarianceGroupScore()

double RDKit::FingerprintVarianceScoreData::fingerprintVarianceGroupScore ( )

◆ removeVarianceData()

void RDKit::FingerprintVarianceScoreData::removeVarianceData ( int  matchNumber,
int  permutationNumber,
const std::vector< std::vector< RGroupMatch > > &  matches,
const std::set< int > &  labels 
)

Member Data Documentation

◆ labelsToVarianceData

std::map<int, std::shared_ptr<VarianceDataForLabel> > RDKit::FingerprintVarianceScoreData::labelsToVarianceData

Definition at line 45 of file RGroupFingerprintScore.h.

◆ numberOfMissingUserRGroups

size_t RDKit::FingerprintVarianceScoreData::numberOfMissingUserRGroups = 0

Definition at line 43 of file RGroupFingerprintScore.h.

◆ numberOfMolecules

size_t RDKit::FingerprintVarianceScoreData::numberOfMolecules = 0

Definition at line 44 of file RGroupFingerprintScore.h.


The documentation for this struct was generated from the following file: