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
