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
