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Jcsearch error
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Seerat

Joined: 11 Oct 2011
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Link to postPosted: Thu Apr 19, 2012 10:23 amPost subject: Jcsearch error Reply with quote

When i am running this command in jcsearch

 

c:\program files\chemaxon\jchem\bin\jcsearch -jcsearch -q "Nc2ccccc12"  -f smiles "C:\Document and Settings\admin\mcd.sdf"

i am getting this error

Error in Nc2ccccc12 at molecule 1.

Unmatched ring closure number 1 in SMILES string Nc2ccccc12

Seerat

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Link to postPosted: Thu Apr 19, 2012 1:04 pmPost subject: Reply with quote

I am using this command to get the output . This command is working f9 in command line, but when i am running this cmd on php , it is not showing any output....

 

<?php

 exec ('C:\Program Files\Chemaxon\Jchem\bin\jcsearch -q "c1ccccc1" -f
smiles "c:\Documents and Settings\admin\Desktop\mcd.sdf" ');


?>

 

plz reply

tdudgeon
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Joined: 05 Oct 2004
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Link to postPosted: Thu Apr 19, 2012 1:07 pmPost subject: Reply with quote

I have moved this to the JChem forum as this is releated to strucutre search, not Instant JChem.

It should be answered soon.

Tim

kvajda
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Joined: 27 May 2011
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Link to postPosted: Thu Apr 19, 2012 1:50 pmPost subject: Re: Jcsearch error Reply with quote

This error message means that the smiles of the query structure is not correct, the numbers (1 and/or 2)  should be present two times to sign both ends of the ring closure(s).

For example Nc2ccccc2,  Nc1ccccc1 or NC12CC1CC2  were correct smiles.

Best regards,

Krisztina

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