Hello, I was converting SDF molecules into canonical SMILES, but in my case, I would like to keep the correspondence between the (order of appearance) index of the SDF file atoms and the (order of appearance) index of the atoms in the newly created SMILES string.
Would you say this is possible without first making the conversion and then doing graph isomorphism? Since I am doing large numbers of conversions, efficiency is of great importance and this proposition is not efficient at all, it would seem. I know this is probably very simple, but I have not gone too much into detail of the inner workings of OpenBabel, so it's difficult for me to solve currently. I appreciate any advice anyone here may offer. Regards, Leonid Chepelev ------------------------------------------------------------------------------ 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
