Bob,
OK, it's a thing of beauty - pulegone and all. Tom Newton will be
testing the heck out of it in the near future.
For the identity check only, I'm now using:
var i = {*}.atomIndex.max + 1;select within(branch, {atomIndex = i},
{atomIndex=0});var w = 'The models are identical.';var sm1 =
{selected}.find('SMILES');var sm2 = {not selected}.find('SMILES');var
sameMF = ({selected}.find("MF") == {not selected}.find("MF"));var
identical = sameMF && (sm2.find("SMILES",sm1)> 0);if (!identical){w =
'The models are NOT identical.'};echo @w;
When we work with two models, they are in the same frame, so my
selection method above seemed the route to go. I'm not sure how atom
deletions (per your note) will affect the selections. Notice that my
comparison is between two SMILES strings per your 12.2 docs.
While I'm just checking identity of the two models here, your more
complete isomer analysis suggestions will be very useful in the broader
context. Thanks for the bug fix and the suggestions.
Obviously, (or not) the objective here is feedback to students as they
perform model exercises. I'll say it again. The ability to keep track of
and compare stereo-smiles as models are modified is a SIGNIFICANT
addition to Jmol. Thanks again.
Otis
Otis Rothenberger
chemagic.com
On 8/7/2010 7:51 PM, Robert Hanson wrote:
> Nah, real vacation is next week.
>
> OK, this should be fixed at
> http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip
>
> Bob
> .sourceforge.net/lists/listinfo/jmol-users
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