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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