RDKit
Open-source cheminformatics and machine learning.
RDInfoTheory::BitCorrMatGenerator Class Reference

#include <CorrMatGenerator.h>

Public Member Functions

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

Detailed Description

Definition at line 20 of file CorrMatGenerator.h.

Constructor & Destructor Documentation

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 37 of file CorrMatGenerator.h.

References initGenerator().

RDInfoTheory::BitCorrMatGenerator::~BitCorrMatGenerator ( )
inline

Definition at line 41 of file CorrMatGenerator.h.

Member Function Documentation

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

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

Definition at line 85 of file CorrMatGenerator.h.

References ExplicitBitVect::setBit().

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 74 of file CorrMatGenerator.h.

double* RDInfoTheory::BitCorrMatGenerator::getCorrMat ( )
inline

Gets a pointer to the correlation matrix.

Definition at line 79 of file CorrMatGenerator.h.

int RDInfoTheory::BitCorrMatGenerator::getNumExamples ( ) const
inline

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

Definition at line 69 of file CorrMatGenerator.h.

void RDInfoTheory::BitCorrMatGenerator::initGenerator ( )
inline

Definition at line 45 of file CorrMatGenerator.h.

Referenced by BitCorrMatGenerator().

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

Set the list bits that we are interested in correlating.

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

Definition at line 56 of file CorrMatGenerator.h.


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