Mmmmmmm > 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. #FP3 uses a series of SMARTS queries stored in patterns.txt #FP4 uses a series of SMARTS queries stored in SMARTS_InteLigand.txt #MACCS uses the SMARTS patterns in MACCS.txt
So, if with a FP2 .fs file the searches are like this babel mymols.fs -ifs -sN#Cc1ccccc1C#N results.smi 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? Best regards. > > 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 > ------------------------------------------------------------------------------ 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
