Can you get a 2D model from ChemSpider?


On Wed, Feb 5, 2014 at 9:11 PM, Otis Rothenberger <osrothen@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


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Otis Rothenberger
otis@chemagic.com
http://chemagic.com







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