Bob,
Do you have 4.4.4_2016.03.25 running anywhere on the Web so that I can check
that this is not my implementation? Here’s the problem:
I was having a SMILES problem with hard copy of SOME old Resolver generated
molfiles. After some checking by going to Resolver (or PubChem) directly, show
smiles is failing in the asterisk marked loads below in 4.4.4_2016.03.25 but
not 4.4.4_2016.03.14. On this break, subsequent editing of the model also fails
to give a SMILES. From JavaScript, Jmol.evaluateVar(jmolApplet0,
"{*}.find('SMILES')") is also broken in these cases. I don’t see a pattern:
load "$acetic acid";select *;show smiles
load $chalcone;select *;show smiles
*load "$vitamin e";select *;show smiles
*load $cholesterol;select *;show smiles
load "$vitamin c";select *;show smiles
*load $testosterone;select *;show smiles
load $decalin;select *;show smiles
load "$ethyl alcohol";select *;show smiles
load $CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC;select *;show
smiles
Here’s a quick test for Resolver
load "$acetic acid";select *;show smiles;delay 2;load $chalcone;select *;show
smiles;delay 2;load "$vitamin e";select *;show smiles;delay 2;load
$cholesterol;select *;show smiles;delay 2;load "$vitamin c";select *;show
smiles;delay 2;load $testosterone;select *;show smiles;delay 2;load
$decalin;select *;show smiles;delay 2;load "$ethyl alcohol";select *;show
smiles;delay 2;load
$CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC;select *;show smiles
Here’s a quick test for PubChem
load ":acetic acid";select *;show smiles;delay 2;load :chalcone;select *;show
smiles;delay 2;load ":vitamin e";select *;show smiles;delay 2;load
:cholesterol;select *;show smiles;delay 2;load ":vitamin c";select *;show
smiles;delay 2;load :testosterone;select *;show smiles;delay 2;load
:decalin;select *;show smiles;delay 2;load ":ethyl alcohol";select *;show
smiles;delay 2;
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.org
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