From: Robert H. <ha...@st...> - 2012-07-03 18:49:50
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Interesting. OK, so with NIH resolver you can get the CAS number from a SMILES, as used in Jmol with: $ show chemical cas 71701-02-5 95789-13-2 58-08-2 or x = script("show chemical cas") or var jsvar = Jmol.evaluate(appid, "script('show chemical cas')") And then you can just use that, I think. Right? Bob On Tue, Jul 3, 2012 at 12:25 PM, Otis Rothenberger <osr...@ch...>wrote: > All- > > The real problem here, however, is the Jmol SMILES to the Spec= id > required above. This id is the CAS number with a leading "C." -- Robert M. Hanson Larson-Anderson Professor of Chemistry Chair, Chemistry Department St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 |