void InfoBitRanker::accumulateVotes(const ExplicitBitVect &bv, unsigned int label) {
RANGE_CHECK(0, label, d_classes-1);
CHECK_INVARIANT(bv.getNumBits() == d_dims, "Incorrect bit vector size");
d_nInst += 1;
d_clsCount[label] += 1;
for (unsigned int i=0;i<bv.getNumBits();i++){
if( (*bv.dp_bits)[i] && (!dp_maskBits || dp_maskBits->getBit(i)) ){
d_counts[label][i] += 1;
}
}
}
//' map a molecule to a maccs fingerprints
//'
//' @param xp a molecule
//' @return a vector
// [[Rcpp::export]]
IntegerVector mol2maccs( SEXP xp){
int i;
RWMol *mol = p_getMol(xp);
if( mol ){
ExplicitBitVect *bv = MACCSFingerprints::getFingerprintAsBitVect ( *mol );
if(bv){
IntegerVector v = IntegerVector( bv->getNumBits ());
for( i = 0; i< bv->getNumBits ();i++ ){
v(i) = bv->getBit(i)?1:0;
}
return v;
}
}
return IntegerVector(0);
}
//' map a molecule to a morgan fingerprints (atom environement)
//'
//' @param xp a molecule
//' @param radius radius of scaffold
//' @param nBits final length
//' @param useFeatures useFeatures
//' @return a vector
// [[Rcpp::export]]
IntegerVector mol2morgan( SEXP xp , unsigned int radius=2,unsigned int nBits=2048,
bool useFeatures=false){
// radius = 2 => ecfp4 2^2
// radius = 2 & useFeatures=True => fcfp4
int i;
RWMol *mol = p_getMol(xp);
if( mol ){
ExplicitBitVect *bv = MorganFingerprints::getFingerprintAsBitVect ( *mol , radius,nBits,
0,0,false,useFeatures,false,0);
if(bv){
IntegerVector v = IntegerVector( bv->getNumBits ());
for( i = 0; i< bv->getNumBits ();i++ ){
v(i) = bv->getBit(i)?1:0;
}
delete bv;
return v;
}
}
return IntegerVector(0);
}
void reaccsToFingerprint(struct reaccs_molecule_t *molPtr, ExplicitBitVect &res,
unsigned int bitFlags = 32767U, bool isQuery = false,
bool resetVect = true, unsigned int nBytes = 64) {
PRECONDITION(molPtr, "bad molecule");
PRECONDITION(res.getNumBits() >= nBytes * 8U, "res too small");
if (resetVect) res.clearBits();
char *fingerprint = getFp(molPtr, bitFlags, isQuery, nBytes);
for (unsigned int i = 0; i < nBytes; ++i) {
char byte = fingerprint[i];
if (byte) {
char mask = 1;
for (int j = 0; j < 8; ++j) {
if (byte & mask) {
res.setBit(i * 8 + j);
}
mask = mask << 1;
}
}
}
MyFree(fingerprint);
};
int NumBitsInCommon(const ExplicitBitVect& bv1, const ExplicitBitVect& bv2) {
return bv1.getNumBits() - ((*bv1.dp_bits) ^ (*bv2.dp_bits)).count();
}
