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 <[email protected]>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
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