Bob,
Yeah, from PubChem or ChemSpider.
I don't get it. Is that all that's required - 2D into JSpecView? Or does JSME
need the 2D even though I'm not displaying it?
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.com
On Feb 6, 2014, at 7:23 AM, Robert Hanson <[email protected]> wrote:
> Can you get a 2D model from ChemSpider?
>
>
> On Wed, Feb 5, 2014 at 9:11 PM, Otis Rothenberger <[email protected]>
> 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
> [email protected]
> 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
>
> ------------------------------------------------------------------------------
> Managing the Performance of Cloud-Based Applications
> Take advantage of what the Cloud has to offer - Avoid Common Pitfalls.
> Read the Whitepaper.
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