Ahhh! Then there might not be a problem at all. I'll return if I find other examples.
Thomas On Mon, Feb 22, 2010 at 2:12 PM, Rajarshi Guha <rajarshi.g...@gmail.com> wrote: > On Mon, Feb 22, 2010 at 4:10 PM, Thomas G. Kristensen <t...@cs.au.dk> wrote: >> 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. > > Actually they are different molecules - since in the first one there > is a single tertiary carbon and in the second one there are only > secondary carbons. > > (Also, SMILES are read from left to right) > > -- > 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
