Can you get a 2D model from ChemSpider?
On Wed, Feb 5, 2014 at 9:11 PM, Otis Rothenberger <osrot...@chemagic.com>wrote:
> Bob,
>
> A while back I added a Resolver down detection to our model kit. This
> automatically switches us over to ChemSpider smiles to inchi and PubChem
> loading. Doing this keeps all of our database connections open - NIST, JME
> to Jmol load, etc. Everything works, albeit in the context of the PubChem
> database.
>
> I'm now trying to extend that coverage to nmr prediction. I can get the
> model and spectrum load, but I lose the Jmol to JSpecView connection.
> Here's what I'm doing:
>
> Jmol.script(jmol, "load ../models.aspx?smi2sdf2=" +
> smilesEscape(model, 1));
> // above loads Jmol model from PubChem
> var s = Jmol.getPropertyAsString(jmol, "extractModel");
> Jmol.script(jsv, "load \"http://SIMULATION/MOL="; +
> s.replace(/\n/g,"\\n") + "\"");
> //above loads ir spectrum into JSpectView
>
> So far so good. However, there is no peak/atom click connection be the two
> displays:
>
>
> http://chemistry.illinoisstate.edu/osrothen/jsmol/predictor.htm?res=pub&id=C[C@@H](O)CC
>
> Can you point me in the right direction to make the connection?
>
> I know you're not crazy about this approach, but I would like basic model
> kit functionality when Resolver is down. Models in the PubChem database are
> just fine for our small model homework exercises.
>
> Otis
>
>
> --
> Otis Rothenberger
> o...@chemagic.com
> http://chemagic.com
>
>
>
>
>
>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
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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