Dear Francois, If you neglect the stereochemical information, these SMILES are the same. I am not sure if stereochemistry is read properly from all input formats, see http://openbabel.org/wiki/Stereochemistry
Best wishes, Michal On 7 November 2013 07:13, Francois Berenger <beren...@riken.jp> wrote: > obabel test.mol2 -Oref.smi > and > obabel test.mol2 -Otest.sdf > obabel test.sdf -Ocurr.smi > > will create some different SMILES string in the .smi files. > Not all different, bu some will differ > > for example these 2 simles are supposed to be about the same > molecule: > c1ccc(cc1)C(=O)c1ccc(cc1)C(C(=O)O)C > c1ccc(cc1)C(=O)c1ccc(cc1)[C@@H](C(=O)O)C > > -- > Best regards, > Francois Berenger. > > ------------------------------------------------------------------------------ > November Webinars for C, C++, Fortran Developers > Accelerate application performance with scalable programming models. Explore > techniques for threading, error checking, porting, and tuning. Get the most > from the latest Intel processors and coprocessors. See abstracts and register > http://pubads.g.doubleclick.net/gampad/clk?id=60136231&iu=/4140/ostg.clktrk > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ November Webinars for C, C++, Fortran Developers Accelerate application performance with scalable programming models. Explore techniques for threading, error checking, porting, and tuning. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60136231&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
