//' 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);
}
