10 #ifndef _RD_CORRMATGENERATOR_H_ 11 #define _RD_CORRMATGENERATOR_H_ 15 #include <boost/dynamic_bitset.hpp> 59 int i, nd = d_descs.size();
60 int nelem = nd * (nd - 1) / 2;
63 dp_corrMat =
new double[nd * (nd - 1) / 2];
64 for (i = 0; i < nelem; i++) {
84 unsigned int nd = d_descs.size();
88 for (
unsigned int i = 0; i < nd; i++) {
94 for (
unsigned i = 1; i < nd; i++) {
95 unsigned int itab = i * (i - 1) / 2;
97 for (
unsigned int j = 0; j < i; j++) {
99 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.
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
int getNumExamples() const
get the number of examples we used so far to compute the
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.