|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 http://en.wikipedia.org/wiki/Isomer) 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 > http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html)?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: http://en.wikipedia.org/wiki/Graph_%28mathematics%29) 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@...>|