[Jmol-users] ChemSpider

[Otis R. <osr...@ch...>]

If you're using PubChem for small molecule load to jmol, you might find ChemSpider load to be useful also. The relevant URLs are:

http://www.chemspider.com/inchi-resolver/REST.ashx?q=%22aspirin%22&of=csid

http://www.chemspider.com/FilesHandler.ashx?type=str&3d=yes&id=2175

The quotes in the first URL are important. The second URL, of course, uses the data from the second to load the SDF into Jmol.

The one advantage of this is that the first URL takes names or SMILES. More importantly, the SMILES appear to be resolved regardless of generator. If the quotes are not used, multiple CSIDs will be returned. This latter point is actually of some use in partial structure/name searches.

Otis
--
Otis Rothenberger
ot...@ch...
http://chemagic.com