On 02/02/2012 19:15, David García Aristegui wrote: > Here are examples with .fs generated with the default fingerprint, FP2 > http://openbabel.org/docs/dev/Fingerprints/fingerprints.html > > Is different the way to do a substructure search in a .fs generated with > FP3, FP4 or MACCS fingerprints? could you tell me if are examples > available?
You can use any OpenBabel fingerprint when making a .fs index, e.g. obabel datafile.sdf -ofs -xf FP4 The use of the index is the same whatever has been used to make the index. But the default FP2 is the one that is most suitable for substructure searching. The others are structure keys and will record the structure in a coarser way. FP3 is also too incomplete to be much use at all. Chris ------------------------------------------------------------------------------ Keep Your Developer Skills Current with LearnDevNow! 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-d2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
