Bob,
For a model of NAD+, I have the following FIND problem.
SMILES strings are the same in both examples below.
THIS WORKS
var x =
"NC/1=O.C/2\1=C/[N+1]/3=C/C=C\2.[C@H]43[C@H](O)[C@H](O)[C@H]5CO[P@]([O-1])6=
O.O6[P@](O)7=O.O7C[C@@H]8[C@@H](O)[C@@H](O)[C@@H]9[n]%10c%11=c%12c(N)=[n]c=[
n]%11.[n]%12=c%10.O54.O98";var cks = x.find('SMILES',x);print @cks
THIS DOES NOT WORK
var x =
"NC/1=O.C/2\1=C/[N+1]/3=C/C=C\2.[C@H]43[C@H](O)[C@H](O)[C@H]5CO[P@]([O-1])6=
O.O6[P@](O)7=O.O7C[C@@H]8[C@@H](O)[C@@H](O)[C@@H]9[n]%10c%11=c%12c(N)=[n]c=[
n]%11.[n]%12=c%10.O54.O98";var cks = {*}.find('SMILES',x);print @cks
In the second case, "x" is pulled from a database via a query string query
to the DB.
If I examine "x" directly from the DB created JSON structure via:
alert(oChem.models[0].smiJ)
I get
NC/1=O.C/2\1=C/[N+1]/3=C/C=C\2.[C@H]43[C@H](O)[C@H](O)[C@H]5CO[P@]([O-1])6=O
.O6[P@](O)7=O.O7C[C@@H]8[C@@H](O)[C@@H](O)[C@@H]9[n]%10c%11=c%12c(N)=[n]c=[n
]%11.[n]%12=c%10.O54.O98
which looks OK.
If I examine {*).find("SMILES") directly from the console, I get:
NC/1=O.C/2\1=C/[N+1]/3=C/C=C\2.[C@H]43[C@H](O)[C@H](O)[C@H]5CO[P@]([O-1])6=O
.O6[P@](O)7=O.O7C[C@@H]8[C@@H](O)[C@@H](O)[C@@H]9[n]%10c%11=c%12c(N)=[n]c=[n
]%11.[n]%12=c%10.O54.O98
which also looks OK.
The actual DB text is escaped as follows:
NC/1=O.C/2\\1=C/[N+1]/3=C/C=C\\2.[C@H]43[C@H](O)[C@H](O)[C@H]5CO[P@]([O-1])6
=O.O6[P@](O)7=O.O7C[C@@H]8[C@@H](O)[C@@H](O)[C@@H]9[n]%10c%11=c%12c(N)=[n]c=
[n]%11.[n]%12=c%10.O54.O98
This is the single case in a 1630 record database that does not work. Do
you see anything in the above that might explain this? I'm stumped.
Otis
--
Otis Rothenberger
Department of Chemistry
Illinois State University
Normal, IL 61790-4160
http://chemagic.org
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