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
