Jcsearch error

User 1b64124363

19-04-2012 09:23:16

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

User 1b64124363

19-04-2012 12:04:09

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

ChemAxon fa971619eb

19-04-2012 12:07:30

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


It should be answered soon.


Tim

ChemAxon abe887c64e

19-04-2012 12:50:24

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