Re: [Jmol-users] ChemSpider

[Robert H. <ha...@st...>]

Yes, maybe. Good idea.

On Tue, Jun 19, 2012 at 1:07 PM, Otis Rothenberger <osr...@ch...>wrote:

> 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
>
>
>
>
>
>
>
>
> ------------------------------------------------------------------------------
> Live Security Virtual Conference
> Exclusive live event will cover all the ways today's security and
> threat landscape has changed and how IT managers can respond. Discussions
> will include endpoint security, mobile security and the latest in malware
> threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
> _______________________________________________
> Jmol-users mailing list
> Jmo...@li...
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>



-- 
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr


If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900