(ccing to the list as might be of interest to others...) I would just use obabel. All of the new developments are happening there.
obabel -:"c1ccccc1" /Users/swain/Desktop/ChemicalStructures/acetophenones.sdf -ofpt The easiest way to search the list is to search http://forums.openbabel.org either using the search box or via google (e.g. site:forums.openbabel.org similarity search smiles) - Noel On 1 February 2012 11:30, Chris Swain <sw...@mac.com> wrote: > Alternatively should I just start using obabel? > > Cheers > > Chris > On 1 Feb 2012, at 11:21, Chris Swain wrote: > >> Hi, >> >> Happy New Year. >> >> I wonder if you might be able to help me, do you know if it is possible to >> do a similarity search using a smiles string? >> >> I tried this (and several alternatives) >> >> ChrisMacbookPro:~ swain$ babel 'c1ccccc1' >> /Users/swain/Desktop/ChemicalStructures/acetophenones.sdf -ofpt >> ============================== >> *** Open Babel Error in OpenAndSetFormat >> Cannot read input format "" for file "c1ccccc1" >> >> I'm trying to write a script and it would be easier if I did not have to >> first write the SMILES string to a file. >> >> Also Is there a way to search the Openbabel sourceforge lists? >> >> Many Thanks >> >> 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
