On Thu, Mar 8, 2012 at 6:04 PM, Nicholas Firth <nicholas.fi...@icr.ac.uk> wrote: > Hi All, > I've run into a few more problems with Fingerprinting, I'm trying to create > a database of these fingerprints, I've tried a few different methods to > write the fingerprints > > SparseIntVect<boost::uint32_t> *finger; > mol=SmilesToMol(line); > finger = MorganFingerprints::getFingerprint(*mol, 2); > cout << finger.toString() << endl; > > Which returns > > Fingerprint.cpp:49: error: request for member ‘toString’ in ‘finger’, which > is of non-class type ‘RDKit::SparseIntVect<unsigned int>*’ > > Then as a fix i tried intreated over the entries in the vector however > firstly I can't use the getLength function because of the same error above, > and when I put in an arbitrary depth and managed to get some output, however > it seemed only to output a huge amount of zero's
Uwe already pointed out the problem with pointer syntax versus structure syntax (you want finger->toString()), but I think you may want another change as well: getFingerprint() gives you a count-based fingerprint, but you might want getFingerprintAsBitVect() (http://www.rdkit.org/docs/cppapi/namespaceRDKit_1_1MorganFingerprints.html#a1bf757d66784abf5a4ebf2c869be8261), which returns a bit vector. -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-devel mailing list Rdkit-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-devel
