[Chimera-users] Using Chimera to read SMILES string into structure
hansonr at stolaf.edu
Fri May 28 07:41:28 PDT 2010
Elaine, I picked up this thread off the web archives. I've just implemented
reading SMILES into Jmol (
http://chemapps.stolaf.edu/jmol/docs/examples-11/new.htm), but I'm pretty
dissatisfied with that IU service. Do you know what they are really doing
for that? For example, in that one you have there,
I note that
gives the same result. Far as I can tell they require
which as far as I can tell is invalid SMILES. At least, Daylight's DEPICT
thinks it is invalid.
It has also made several mistakes with relatively simple stereochemistry
that I have tried.
Is this your experience as well?
principal developer, Jmol
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
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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