> appearance) index of the SDF file atoms and the (order of appearance) > index of the atoms in the newly created SMILES string.
This would no longer be a canonical SMILES -- it would be a "regular" SMILES, where there may be several SMILES strings with different ordering. There are ways to create a canonical SMILES and then re-order the SDF appropriately. If you're curious, I can write up code which would do that. (I don't think it's an option for SDF output yet.) Hope that helps, -Geoff ------------------------------------------------------------------------------ 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
