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 More...
 
RDKit::INT_VECT getCorrBitList () const
 Get the list of bits ID that are used to generate the correlation. 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. More...
 

Detailed Description

Definition at line 21 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 41 of file CorrMatGenerator.h.

References initGenerator().

RDInfoTheory::BitCorrMatGenerator::~BitCorrMatGenerator ( )
inline

Definition at line 43 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.

Definition at line 83 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.

Definition at line 75 of file CorrMatGenerator.h.

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

Gets a pointer to the correlation matrix.

Definition at line 78 of file CorrMatGenerator.h.

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

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

Definition at line 71 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 57 of file CorrMatGenerator.h.


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