I finally found an answer here: http://www.dalkescientific.com/writings/diary/archive/2008/06/27/generating_fingerprints_with_openbabel.html
This seems to confirm my idea that there's a problem with babel aim and actual implementation concerning fpt format. The documentation talks about a format converter, but when it comes to fingerprints it does other things (like tanimoto computation) by default, while to have the actual conversion you must request an hex output and then work on it to have the final fingerprints. Maybe I'm loosing the whole point of the babel tool, suggestions and comments appreciated. Cheers, Francesco. Il giorno mar, 06/04/2010 alle 18.05 +0200, Francesco Napolitano ha scritto: > Hi everybody. > > I have a problem. I want to convert a number of smiles to binary > fingerprints using babel. Trying "babel mols.smi -ofpt -xhfFP2" will > also output information about sabstructures and similarities which I did > not expect and don't need. Is there a way to just get the converted > molecules? > > Thank you, > Francesco. > ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
