Bob,
I think compare might be broken in 14.6.0_2016 05 24. The following script
reports diastereomers when enantiomers are in the window:
var i = {*}.atomno.max + 1;var t = {*}.atomno.min;select within(branch,
{atomno=i}, {atomno=t});var x = compare({selected}, {not selected},
"ISOMER");print x
05 17 on the test2.html page shows the same result.
Perhaps it’s the selection method, but playing with coloring atoms to follow
selections suggests that my selection is OK.
Wild Guess: A while back the act of click inversion was broken, and you fixed
it. Is it possible that the following line in SmilesMatcher.js was affected by
the click inversion fix?
check = (this.areEqual ("/invertstereo/" + smiles2, smiles1) > 0);
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.org
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