Hello, >i think with a .fs generated with FP3, FP4 or MACCS the -s parameter is a >SMARTS strings, instead a SMILES string, am i right?
no. For FP3 and FP4 the SMARTS patterns in a pattern file generate the bits in the fingerprint. The input still has to be a SMILES. AFAIK OpenBabel cannot generate fingerprints from SMARTS queries at the moment. Best regards, Ernst-Georg ------------------------------------------------------------------------------ Try before you buy = See our experts in action! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-dev2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
