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vinay
Hi
 Pascal
  I tried this , but found a error message, could you help

[root@vcentos53 2.2.3]# obgrep  [$([CX3H][#6]),$([CX3H2])]=[OX1]
bash: [CX3H][#6]: command not found
bash: [CX3H2]: command not found
==============================
*** Open Babel Error  in SMARTSError
  SMARTS Error:
[,]=[OX1]


[root@vcentos53 2.2.3]# obgrep  [$([CX3H][#6]),$([CX3H2])]=[OX1] /usr/local/database/can/10_p1.9.can
bash: [CX3H][#6]: command not found
bash: [CX3H2]: command not found
==============================
*** Open Babel Error  in SMARTSError
  SMARTS Error:
[,]=[OX1]





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Re: (no subject)

Craig James-2
Vinay M wrote:
>   I tried this , but found a error message, could you help
>
> [root@vcentos53 2.2.3]#
> bash: [CX3H][#6]: command not found
> bash: [CX3H2]: command not found

This isn't a problem with obgrep, it's because you're using a bash "shell" program that executes the commands that you type in.  In bash, The SMARTS expression has to be in single quotes, like this:

  obgrep '[$([CX3H][#6]),$([CX3H2])]=[OX1]'

If you're going to be doing a lot of work with OpenBabel using a command line (that is, the bash program), you might want to find a good book about bash.  O'Reilly sells one:

http://www.amazon.com/Learning-bash-Shell-Programming-Nutshell/dp/0596009658

Or you can dig around on the internet for bash tutorials.

Craig

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