Just thought I would let people know that Jmol/JSmol now can calculate R/S
chirality for any carbon atom. I've been working with Jmol for 10 years and
only yesterday realized it was pretty trivial to write this. Well, better
late than never, right?? And only 100 lines of code. What a deal!
I'm trusting on this erudite group to punch holes in it, of course. What
are the really tricky cases?
See
https://chemapps.stolaf.edu/jmol/jsmol/simple2.htm?load%
20http://www.biotopics.co.uk/jsmol/molecules/taxolH.mol;
label%20%[chirality];background%20labels%20yellow;
set%20antialiasdisplay;set%20echo%20top%20center;echo%20Taxol
You can also experiment with this at https://chemapps.stolaf.edu/
jmol/jsmol/jsmetest2.htm
I'm also not sure exactly how to validate it. Ideas?
Bob
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
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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