Bob,
I think I see it. If I'm analyzing @ or @@, group 1 is toward me. Is
that correct?
I'm playing around with two octahedral models and
var x = compare({selected}, {not selected}, @j, 'stddev')
where @j is the selected SMILES.
Matches look good. What model characteristics would lead to a correct
non-match of a say 0.2ish vs NaN - same stoichiometric formula. I'm not
seeing a pattern.
I do see the auto SMILES update. This time I just used the link commands
that I have set up for model kit mode. It also auto updates on an sp3
invert click. Neat.
The "database" that we are setting up was simply a .js JSON structure.
The size got way out of hand, so I moved it to the server side and
write JSON from it as needed. I can see that I have some SMILES to
change in the database in light of some of the things you've been doing.
Otis
Otis Rothenberger
chemagic.com
On 11/14/2010 11:32 PM, Robert Hanson wrote:
One correction. I had Jmol generating octahedral stereochemistry only
if two or more trans pairs are identical. While those cases don't need
@ or @@, one more case is like that as well -- when three of the four
groups that are not listed first or last are identical. Also, I was
forgetting that even if we don't need @ or @@, we still need to get
the first and last groups to be axially related.
Hurray for the SMILES "." convention!!! (Which makes this all possible.)
This should be fixed now:
http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip
--
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
------------------------------------------------------------------------------
Centralized Desktop Delivery: Dell and VMware Reference Architecture
Simplifying enterprise desktop deployment and management using
Dell EqualLogic storage and VMware View: A highly scalable, end-to-end
client virtualization framework. Read more!
http://p.sf.net/sfu/dell-eql-dev2dev
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
------------------------------------------------------------------------------
Centralized Desktop Delivery: Dell and VMware Reference Architecture
Simplifying enterprise desktop deployment and management using
Dell EqualLogic storage and VMware View: A highly scalable, end-to-end
client virtualization framework. Read more!
http://p.sf.net/sfu/dell-eql-dev2dev
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
