![]() |
RDKit
Open-source cheminformatics and machine learning.
|
#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 |
Definition at line 42 of file RGroupFingerprintScore.h.
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().
void RDKit::FingerprintVarianceScoreData::clear | ( | ) |
Referenced by RDKit::RGroupDecompData::scoreFromPrunedData().
double RDKit::FingerprintVarianceScoreData::fingerprintVarianceGroupScore | ( | ) |
Referenced by RDKit::RGroupDecompData::scoreFromPrunedData().
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().
std::map<int, std::shared_ptr<VarianceDataForLabel> > RDKit::FingerprintVarianceScoreData::labelsToVarianceData |
Definition at line 45 of file RGroupFingerprintScore.h.
size_t RDKit::FingerprintVarianceScoreData::numberOfMissingUserRGroups = 0 |
Definition at line 43 of file RGroupFingerprintScore.h.
size_t RDKit::FingerprintVarianceScoreData::numberOfMolecules = 0 |
Definition at line 44 of file RGroupFingerprintScore.h.