Hi Kirk,
Thanks - please jump in! You're right, something doesn't look quite right, I'll check this out. Thanks, George. Date: Mon, 16 Mar 2009 12:22:58 -0600 Subject: Re: [Rdkit-discuss] SmilesToMol problem with Estriol From: [email protected] To: [email protected] CC: [email protected] 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! ------------------------------------------------------------------------------ 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 _________________________________________________________________ 25GB of FREE Online Storage – Find out more http://clk.atdmt.com/UKM/go/134665320/direct/01/
