Hi Gonzalo, I shamelessly only have an example using PBF. Forgive the slightly dirty C++ coding, but you can get the idea of descriptor calculation.
using namespace std;
using namespace RDKit;
int main(int argc, char *argv[]){
string fileName = argv[1];
SDMolSupplier reader(fileName,false, false);
fileName = fileName.substr(0,fileName.size()-4);
fileName += "_Scored_PBF.sdf";
SDWriter *writer = new SDWriter(fileName);
while(!reader.atEnd()){
ROMol *m=reader.next();
//MolOps::removeHs(*m);
if(!m) continue;
double dpbf=PBFRD(*m);
m->setProp("PBF_Score", dpbf);
writer->write(*m);
delete m;
}
writer->flush();
writer->close();
return 0;
}
I hope that is helpful.
Best,
Nick
Nicholas C. Firth | PhD Student | Cancer Therapeutics
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On 27 Aug 2013, at 15:05, Gonzalo Colmenarejo-Sanchez
<gonzalo.2.colmenar...@gsk.com<mailto:gonzalo.2.colmenar...@gsk.com>> wrote:
Hi,
I’m trying to calculate molecular descriptors in C++ with the RDKit. Does
anyone have a code example that could help in this case?
Thanks a lot,
Gonzalo Colmenarejo
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