On Sat, Apr 8, 2017 at 1:43 AM, Robert Hanson <hans...@stolaf.edu> wrote:
> 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!
>
Then it is incorrect. No way this can be done so tersely covering all the
corner and back/forth interdependence cases. The Cactvs toolkit
implementation is close to 10K lines of code, as a comparison.
>
> 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%20ht
> tp://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/jm
> ol/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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