Thanks Chris On 1 Feb 2012, at 11:57, Noel O'Boyle wrote:
> (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
