10 #ifndef _RD_CORRMATGENERATOR_H_ 11 #define _RD_CORRMATGENERATOR_H_ 15 #include <boost/dynamic_bitset.hpp> 58 int i, nd = d_descs.size();
59 int nelem = nd*(nd-1)/2;
62 dp_corrMat =
new double[nd*(nd-1)/2];
63 for (i = 0; i < nelem; i++) {
86 unsigned int nd = d_descs.size();
90 for (
unsigned int i = 0; i < nd; i++) {
96 for (
unsigned i = 1; i < nd; i++) {
97 unsigned int itab = i*(i-1)/2;
99 for (
unsigned int j = 0; j < i; j++) {
101 dp_corrMat[itab + j] += 1;
Pulls in all the BitVect classes.
RDKit::INT_VECT getCorrBitList() const
Get the list of bits ID that are used to generate the correlation matrix.
int getNumExamples() const
get the number of examples we used so far to compute the correlation matrix
Class used to rank bits based on a specified measure of infomation.
void setBitIdList(const RDKit::INT_VECT &bitIdList)
Set the list bits that we are interested in correlating.
std::vector< int > INT_VECT
bool setBit(const unsigned int which)
sets a particular bit and returns its original value
double * getCorrMat()
Gets a pointer to the correlation matrix.
a class for bit vectors that are densely occupied
Abstract base class for storing BitVectors.
BitCorrMatGenerator()
A class to generate a correlation matrix for a bunch of fingerprints.
void collectVotes(const BitVect &fp)
For each pair of on bits (bi, bj) in fp increase the correlation count.