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
	)

Referenced by RDKit::RGroupDecompData::scoreFromPrunedData().

clear()

void RDKit::FingerprintVarianceScoreData::clear

(

)

Referenced by RDKit::RGroupDecompData::scoreFromPrunedData().

fingerprintVarianceGroupScore()

double RDKit::FingerprintVarianceScoreData::fingerprintVarianceGroupScore

(

)

Referenced by RDKit::RGroupDecompData::scoreFromPrunedData().

removeVarianceData()

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

Referenced by RDKit::RGroupDecompData::scoreFromPrunedData().

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.

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

• RGroupFingerprintScore.h