Hi Nick, On Thu, Mar 8, 2012 at 1:10 PM, Nicholas Firth <[email protected]> wrote: > Hi All, > Further to my post yesterday, I have most of my RDKit functionality back > (hooray!). Now I'm going to ask the question I should of asked yesterday > before I decided to 'fix' it myself. > I'm trying to get Morgan fingerprints of molecules, the code that I'm using > is > … > SparseIntVect<boost::uint32_t> *finger; > ROMol *mol; > while(!infile.eof()){ > getline(infile, line); > line = line.substr(0,line.size()-2); > std::cout << line << "\n"; > mol=SmilesToMol(line); > finger = MorganFingerprints::getFingerprint(*mol, 2); > } > … > > This does not compile, I get the error > > 103528cthdt:MOOPGA nfirth$ g++ Fingerprint.cpp -I/usr/local/include/rdkit > -L/usr/local/lib -lChemReactions -lFileParsers -lSmilesParse -lDepictor > -lSubstructMatch -lGraphMol -lDataStructs -lRDGeometryLib -lRDGeneral > Undefined symbols for architecture x86_64: > "RDKit::MorganFingerprints::getFingerprint(RDKit::ROMol const&, unsigned > int, std::vector<unsigned int, std::allocator<unsigned int> >*, > std::vector<unsigned int, std::allocator<unsigned int> > const*, bool, bool, > bool, std::map<unsigned int, std::vector<std::pair<unsigned int, unsigned > int>, std::allocator<std::pair<unsigned int, unsigned int> > >, > std::less<unsigned int>, std::allocator<std::pair<unsigned int const, > std::vector<std::pair<unsigned int, unsigned int>, > std::allocator<std::pair<unsigned int, unsigned int> > > > > >*)", > referenced from: > _main in ccezHfTZ.o > ld: symbol(s) not found for architecture x86_64 > collect2: ld returned 1 exit status
Looks like that link command above is missing the fingerprinting library. There should be a "-lFingerprints" in your link line. -greg ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
