Bob, One last thought on this chain.
As you can see, I've developed a bit of interest in connecting Jmol to outside data other than sdf data using Resolver to translate as needed. I've focused on three databases for a variety of reasons: 1) NIST WebBook IR/MS data - Uses InChI query - Limited db, but good for advanced model kit problems. 2) PubChem - Uses InChI query - Huge db, and excellent for model kit "see what you created" exercises. 3) CAS Common Chemisty Service - Uses CAS# query - Limited db, but with a focus on public outreach (a magic word for me). All of the above are easy to link to the model in the Jmol window using the methods in this chain. The latter is particularly nice for high school level. Under an ongoing cooperative effort with Wikipedia, the CAS# search return gives a direct link to the Wikipedia article that matches the CAS# if an article exists. One problem with CAS# query is the proliferation of CAS#'s. Resolver returns them all. Only one is reliable, and its location in the Resolver return appears random. A filter of the returned data for the shortest CAS# seems to work. It's also a good idea to strip SMILES stereochemistry (@) before the Resolver SMILES to CAS# translation. I'd like an item (4) above - nmr data. I can't find a source suited to our methodology, however. SDBS Compounds and Spectral Search would be nice, but there is no query access. I'll write to them, but I don't have high hopes. They use a disclaimer screen that seems to be important to their data release approach. Perhaps they would be agreeable to Jmol users arriving at the disclaimer with a CAS# good to go. As usual, an operational example is at http://chemagic.com/web_molecules/script_page_large.aspx Use Tools menu. Otis Otis Rothenberger chemagic.com On 12/14/2010 11:37 AM, Robert Hanson wrote: > I see, so what you mean you are interested in doing is to display the > WebBook page for a given structure in Jmol. Yes, that would need some > JavaScript. Just change your "stdinchikey" to "stdinchi" in that first > call and you will get the InChiI, not the key. Then you don't strip > anything; just trim the line and insert it, since it already starts > with "InChI=" > > Interesting! > > Bobinfo/jmol-users ------------------------------------------------------------------------------ Lotusphere 2011 Register now for Lotusphere 2011 and learn how to connect the dots, take your collaborative environment to the next level, and enter the era of Social Business. http://p.sf.net/sfu/lotusphere-d2d _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
