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Re: Unambiguously describing molecules... and more

From:H. S. Teoh <hsteoh@...>
Date:Saturday, March 17, 2007, 5:36
On Fri, Mar 16, 2007 at 08:21:40PM -0400, Leon Lin wrote:
> Isomers. (see So... basically > what I'm asking (or thinking about) is how to describe molecules, not > only by the atoms they contain, but also their structure (the bonds). > Can you come up with anything better that SMILES (see >
It looks pretty solid to me already. What disadvantages do you see in it that might need improvement?
> In general, have any of you all included describing graphs (this kind of > graph: in your > languages. Which traversal method is best?
Depends on the criteria you use to choose between them. "Best" is a subjective measure. T -- First Rule of History: History doesn't repeat itself -- historians merely repeat each other.


Leon Lin <leon_math@...>