I found a useful HNMR Jmol connection to complement the NIST Webbook IR/MS
connection that I mentioned in a previous post. This HNMR connection is at
the following site:
http://www.nmrdb.org/
The page author is Dr. Luc Patiny:
http://cheminformatics.epfl.ch/
The HNMR page has an NMR prediction engine that takes a SMILES query. The
SMILES query format is shown below:
http://www.nmrdb.org/predictor?smiles=CCCCC
The NMR prediction engine will not accept SMILES dot notation, but once
again the NIH/NCI Chemical Resolver can solve this communication problem.
The information flow is:
Jmol model ---> Jmol SMILES ---> Resolver SMILES --->
http://www.nmrdb.org/predictor?smiles=XXXXXXX
Once again, a working example is at
http://chemagic.com/web_molecules/script_page_large.aspx The Model Tools
link, followed by Predict HNMR
Otis
--
Otis Rothenberger
Department of Chemistry
Illinois State University
Normal, IL 61790-4160
http://chemagic.org
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