Bob,
I'm willing to give it a try. An introduction to NIST by you might be
useful. I'm just an old guy who lives in Florida. You're the Jmol boss.
Markus is a different. I know him. I'll write to him to see what he
thinks about the idea re Resolver.
Otis
On 7/3/2012 5:15 PM, Robert Hanson wrote:
I have to say, that's pretty wild.
Why don't you start a conversation with NIST and see if they could add
an InChI interface. Explain how nearly impossible it is to user their
current interface with the CAS numbers and how this would benefit the
world.
Also, there are only 16,000 compounds there for IR. We could almost
just catalog them. Maybe Markus can add them to the Resolver.
Do you need an introduction?
Bob
On Tue, Jul 3, 2012 at 2:07 PM, Otis Rothenberger
<osrot...@chemagic.com <mailto:osrot...@chemagic.com>> wrote:
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 <mailto: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 <mailto: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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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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