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
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