Bob,
Almost, but not quite. ACS makes money from CAS numbers, so there are several
(often many) CAS numbers for a given compound. As far as unique identification
is concerned, this is irritating. NIST seems to use one of these numbers for a
given compound. NIST, therefore, seems to use a single CAS number uniquely
inside NIST.
By making Google do the resolution, I'm picking up Google hits exclusive to the
NIST site, thus the captured CAS number is the one that NIST uniquely uses. So,
here's what I'm doing:
1) ChemSpider InChI API for SMILES to InChI
2) Advanced Google Search using InChI, "spectrum", and NIST web site
3) Parse the CAS Number from the returned search HTML page - painful, but
doable with consistent results because the extracted info is a URL - not broken
up in the HTML.
With the NIST CAS number, I can construct the proper image URL, except for the
spectrum index= query.
At first, I though I could go directly to NIST with the InChI to parse the CAS
#. Unfortunately, such a query often returns an intervening options page that
has no CAS numbers.
Otis
--
Otis Rothenberger
o...@chemagic.com
http://chemagic.com
On Jul 3, 2012, at 2:49 PM, Robert Hanson wrote:
> 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 <osrot...@chemagic.com>
> 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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