Thank you very much, Noe and Chris!!! > In making the .fs index you meant to write > > obabel 1.7_24.sdf -ofs > > In using it to look for three connected aliphatic carbons you can use > > obabel 1.7_24.fs -sCCC -Oresults.smi > or > obabel 1.7_24.sdf -ifs -sCCC -Oresults.smi > > and it is necessary for the data .sdf and the index files to be in the > same directory (I think). The .fs file contains, for every molecule that > is indexed, only a fingerprint and the byte position of the > corresponding molecule in the data file. So both are needed to do a > substructure search, although you need to specify only one. The fs file > can have a different name and can be made smaller by not indexing every > molecule, e.g. by adding -f, -l, -s, -v, or --filter options to the > first command above. > > Chris > > On 01/02/2012 15:45, Noel O'Boyle wrote: >> The .fs file is just an index - it doesn't contain any chemical >> structure. So you need the sdf file. >> >> Can they be in different directories? I don't know...Chris? >> >> - Noe >> >> On 1 February 2012 15:40, David García Aristegui<ariste...@cbm.uam.es> >> wrote: >>> Hello, i'm testing the substructure search with .fs files... >>> >>> obabel 1.7_24.fs -ofs >>> >>> i move the .fs file to a new directory, and i execute: >>> >>> obabel 1.7_24.fs -ifs -sCCC -Oresults.smi >>> ============================== >>> *** Open Babel Error in ReadChemObject >>> Difficulty opening 1.7_24.sdf >>> >>> 0 molecules converted >>> >>> "The datafile plus the -ifs option can be used instead of the index >>> file" >>> http://openbabel.org/docs/dev/FileFormats/Fastsearch_format.html >>> >>> Is mandatory to have the .sdf and the .fs files in the same directory? >>> is >>> not possible to do the search only with the .fs files? >>> >>> Best regards. >>> >>> >>> ------------------------------------------------------------------------------ >>> 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 >> > > > ------------------------------------------------------------------------------ > 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 >
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