George, Pardon me for jumping in here, but, yes, it seems that the SMILES is wrong. Attached is a picture of what your original SMILES generates in ChemDraw. Notice that the hydrogen of one hydroxyl is wrapped up in a cycle.
-Kirk On Mon, Mar 16, 2009 at 11:40 AM, George Oakman <[email protected]> wrote: > I've been given this SMILES for Estriol: > > o...@h]2([...@]3([...@h]([C@@H]4[C@@H](CC3)c3c(CC4)cc(O)cc3)C[C@@H]2O)C)[H]1 > > When I run it through SmilesToMol, an exception is raised. > > Example code: > > void testFunction(){ > ROMol *mol=SmilesToMol("o...@h]2([...@]3([...@h]([C@@H]4[C@ > @H](CC3)c3c(CC4)cc(O)cc3)C[C@@H]2O)C)[H]1"); > delete mol; > } > > Am I doing something wrong? Is my SMILES corrupt? > > Thanks, > > George. > > ------------------------------ > Windows Live just got better. Find out > more!<http://clk.atdmt.com/UKM/go/134665375/direct/01/> > > > ------------------------------------------------------------------------------ > Apps built with the Adobe(R) Flex(R) framework and Flex Builder(TM) are > powering Web 2.0 with engaging, cross-platform capabilities. Quickly and > easily build your RIAs with Flex Builder, the Eclipse(TM)based development > software that enables intelligent coding and step-through debugging. > Download the free 60 day trial. http://p.sf.net/sfu/www-adobe-com > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > >
<<attachment: estriol.jpeg>>
