#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. | |
Definition at line 16 of file CorrMatGenerator.h.
| 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 33 of file CorrMatGenerator.h.
References initGenerator().
| RDInfoTheory::BitCorrMatGenerator::~BitCorrMatGenerator | ( | ) | [inline] |
Definition at line 37 of file CorrMatGenerator.h.
| void RDInfoTheory::BitCorrMatGenerator::initGenerator | ( | ) | [inline] |
| void RDInfoTheory::BitCorrMatGenerator::setBitIdList | ( | const RDKit::INT_VECT & | bitIdList | ) | [inline] |
Set the list bits that we are interested in correlating.
| bitIdList | is a list of bit ids that need to be correlated e.g. a list top ranked ensemble of bits |
Definition at line 54 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 68 of file CorrMatGenerator.h.
| 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 73 of file CorrMatGenerator.h.
| double* RDInfoTheory::BitCorrMatGenerator::getCorrMat | ( | ) | [inline] |
| 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 84 of file CorrMatGenerator.h.
References ExplicitBitVect::SetBit().
1.5.6