It doesn't work because it's an invalid SMILES. Should either be OCC(O)CO or [H]OCC(O[H])CO[H].
I appreciate that an error message would be nice... - Noel On 6 February 2012 18:27, Thomas Womack <twom...@globalphasing.com> wrote: > If I have a file glycerol.smi containing > > HOCC(OH)COH > > and issue > > % obabel glycerol.smi -osmiles -xK > 0 molecules converted > % obabel -V > Open Babel 2.3.1 -- Jan 25 2012 -- 15:40:47 > > then it doesn't produce an INCHI key. > > If I remove the hydrogens from the SMILES string, it does. > > I think there should at least be an error message in this case, even if you > don't want to support explicit hydrogens on SMILES strings. > > Tom > ------------------------------------------------------------------------------ > Try before you buy = See our experts in action! > 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-dev2 > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Try before you buy = See our experts in action! 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-dev2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
