You can do this yourself using
set smilesUrlFormat "
http://cactus.nci.nih.gov/chemical/structure/%FILE/file?format=sdf&get3d=True
";
and then the load commands below will work.
On Tue, Aug 24, 2010 at 6:41 PM, Robert Hanson <hans...@stolaf.edu> wrote:
> oh my oh my oh my....
>
> I've changed the SMILES server url in 12.1 to this NIH server because it is
> so very fast and I am SO impressed -- superb conversion to 3D, even for
> steroids. Stereochemistry is good, conformation is good. Allene
> stereochemistry is missing, but incorrect SMILES bond stereochemistry is
> accepted graciously.
>
>
> And this means you can now use:
>
> load $cyclohexane
> load $benzene
> load $3-methoxytoluene
> load $cholesterol
> load $aspirin
> load $taxol
> load $viagra
>
> wow!
>
> BUT...
>
> You do have to be careful. I also notice that these two give the same
> return:
>
> load $allose
> load $mannose
>
> giving C(O)[...@h]1[c@@H](O)[C@@H](O)[C@@H](O)[...@h](O)O1
>
> which I believe is L-talose!
>
> and
>
> load $glucose
>
> loads alpha-D-glucose with an extra H2O off to the side!
>
> So there are a few issues there. But still, this is great!
>
> Thank you, Otis!
>
> Bob
>
>
>
> --
> Robert M. Hanson
> Professor of Chemistry
> St. Olaf College
> 1520 St. Olaf Ave.
> Northfield, MN 55057
> http://www.stolaf.edu/people/hansonr
> phone: 507-786-3107
>
>
> 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
>
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
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
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