found it! OK, that was very helpful, Otis. We now have full SMILES matching
support, I think.
load $caffeine
print compare({*},{*},"isomer")
IDENTICAL
I've added the package
coresmiles.z.js
see
http://chemapps.stolaf.edu/jmol/jsmol.zip
Also, I still had a debugging comment in both JSmol and Jmol in the
autobonding method. So that's gone now, and I noticed some problems with
Safari 5.1 loading after I went to double precision. I think that is fixed.
Nick, please check that problem with the pop-up menu in Safari. I might
have fixed that. (Or there is a bug in jQuery.)
Time to release Jmol 13.1.12...
Bob
--
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
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