> As Chris said, it is not practical to write SMILES with the atoms in a > specific order. > > I suggest you use the more "traditional" way. You write out the canonical > SMILES, and you also write out an atom-mapping string that correlates the > canonical order to the original order.
Oh, and I forgot to add, just to clarify, that I never wanted to write SMILES with atoms in a specific order. All I wanted was that atom-mapping string, that is, to know that atom number x in my input sdf is atom number y in my output canonical smiles. I am sorry that I wasn't clear on my problem, it certainly led to a little bit of misunderstanding. Again, thank you to everyone who has answered! ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
