That was exactly what I was looking for, can't understand I didn't remember that!
Regarding the examples, I just want to make sure I'm right about my claim. My program outputs both "CC(C)C" and "C(C)CC" which I would think is the same molecule. It's in an intermediate step, so I don't have it on file, but I can probably write the program to output them during a run. Thomas On Mon, Feb 22, 2010 at 1:02 PM, Rajarshi Guha <rajarshi.g...@gmail.com> wrote: > On Mon, Feb 22, 2010 at 3:51 PM, Thomas G. Kristensen <t...@cs.au.dk> wrote: >> Hi all, >> >> I'm writing a program that needs to compare molecule structures to >> infer if they are topologically identical. So far I have been using >> CDKs SmilesGenerator to compare string representations of molecules, >> but I've realised that the SMILES strings are not canonical, even >> though the API states that they are. > > InChI's? > > Also, can you provide some examples where the SMILES output is not canonical? > > -- > Rajarshi Guha > NIH Chemical Genomics Center > ------------------------------------------------------------------------------ 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 _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
