I must be missing something here...
load $caffeine
x = http://webbook.nist.gov/cgi/cbook.cgi?Mask=80; + script(show
chemical inchi)
y = http://webbook.nist.gov/cgi/cbook.cgi?Spec=; +
load(x).split(Spec=)[2].split('')[1].replace(amp;,)
background image @y
At this point y =
got blocked because of the image. It's an interesting script. Best with
background white but also kind of cool with background black
On Wed, Jul 4, 2012 at 7:26 PM, Robert Hanson hans...@stolaf.edu wrote:
I must be missing something here...
load $caffeine
x =
I tried to test Bob's script, and it seems that the space after 80
must be removed
x = http://webbook.nist.gov/cgi/cbook.cgi?Mask=80; + script(show chemical
inchi)
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those aren't actual links -- that is just Jmol script that is being messed
with by your browser.
On Thu, Jul 5, 2012 at 11:38 AM, Angel Herráez angel.herr...@uah.es wrote:
I tried to test Bob's script, and it seems that the space after 80
must be removed
x =
Otis,
What about this?
http://webbook.nist.gov/cgi/cbook.cgi?Mask=80InChI=1S/C2H5NO2/c3-1-2%284%295/h1,3H2,%28H,4,5%29
That's the escaped INCHI there, or:
[
http://webbook.nist.gov/cgi/cbook.cgi?Mask=80InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)]
Mask=80 says you want the IR spectrum
Bob,
On our end, this all started with a request from one of Tom's
colleagues. He's using the VMK in a service outreach lecture series to
discuss, among other things, how chemists know what molecules look
like. We thought it would be neat to be able to discuss this with a
series of edited
All-
A while back Henry Rzepa pointed out the very useful fact that Google indexes
InChI. Recently, I've been trying to access NIST IR and MS SVG images directly
from Jmol. The query URL's for such access are as follows:
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
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
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
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
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