RDInfoTheory::BitCorrMatGenerator Class Reference

#include <CorrMatGenerator.h>

Public Member Functions
	BitCorrMatGenerator ()
	A class to generate a correlation matrix for a bunch of fingerprints.
	~BitCorrMatGenerator ()
void	initGenerator ()
void	setBitIdList (const RDKit::INT_VECT &bitIdList)
	Set the list bits that we are interested in correlating.
int	getNumExamples () const
	get the number of examples we used so far to compute the correlation matrix
RDKit::INT_VECT	getCorrBitList () const
	Get the list of bits ID that are used to generate the correlation matrix.
double *	getCorrMat ()
	Gets a pointer to the correlation matrix.
void	collectVotes (const BitVect &fp)
	For each pair of on bits (bi, bj) in fp increase the correlation count for the pair by 1.

Detailed Description

Definition at line 22 of file CorrMatGenerator.h.

Constructor & Destructor Documentation

BitCorrMatGenerator()

RDInfoTheory::BitCorrMatGenerator::BitCorrMatGenerator ( )

inline

A class to generate a correlation matrix for a bunch of fingerprints.

The correlation matrix is done only for the bit IDs that are set by a call to the function setDescriptorIdList

cr = CorrMatGenerator(); cr.setDescriptorIdList(descList); for each fingerprint in list of fingerprints { cr.collectVotes(fingerprint); } double *corrMat = cr.getCorrMat()

The resulting correlation matrix is a one dimension matrix with only the lower triangle elements of the symmetric matrix

Definition at line 42 of file CorrMatGenerator.h.

References initGenerator().

~BitCorrMatGenerator()

RDInfoTheory::BitCorrMatGenerator::~BitCorrMatGenerator ( )

inline

Definition at line 44 of file CorrMatGenerator.h.

Member Function Documentation

collectVotes()

void RDInfoTheory::BitCorrMatGenerator::collectVotes ( const BitVect &  fp )

inline

For each pair of on bits (bi, bj) in fp increase the correlation count for the pair by 1.

Definition at line 84 of file CorrMatGenerator.h.

References ExplicitBitVect::setBit().

getCorrBitList()

RDKit::INT_VECT RDInfoTheory::BitCorrMatGenerator::getCorrBitList ( ) const

inline

Get the list of bits ID that are used to generate the correlation matrix.

Definition at line 76 of file CorrMatGenerator.h.

getCorrMat()

double * RDInfoTheory::BitCorrMatGenerator::getCorrMat ( )

inline

Gets a pointer to the correlation matrix.

Definition at line 79 of file CorrMatGenerator.h.

getNumExamples()

int RDInfoTheory::BitCorrMatGenerator::getNumExamples ( ) const

inline

get the number of examples we used so far to compute the correlation matrix

Definition at line 72 of file CorrMatGenerator.h.

initGenerator()

void RDInfoTheory::BitCorrMatGenerator::initGenerator ( )

inline

Definition at line 46 of file CorrMatGenerator.h.

Referenced by BitCorrMatGenerator().

setBitIdList()

void RDInfoTheory::BitCorrMatGenerator::setBitIdList ( const RDKit::INT_VECT &  bitIdList )

inline

Set the list bits that we are interested in correlating.

Parameters

bitIdList

is a list of bit ids that need to be correlated e.g. a list top ranked ensemble of bits

Definition at line 58 of file CorrMatGenerator.h.

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

• CorrMatGenerator.h