Hi Everyone
Thanks a lot for your help and support.
This command worked
obgrep '[$([CX3H][#6]),$([CX3H2])]=[OX1]'
To filter the functional groups
Thanks a lot
Vinay
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Hi pascal,
Can i use this command to filter undesired functional groups.
babel -ican 10_p1.9.can -ocan 10_p1.9.can -- filter "smarts! =
[$([NX3](=[OX1])(=[OX1])[O;
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Vinay M wrote:
> I tried this , but found a error message, could you help
>
> [r...@vcentos53 2.2.3]#
> bash: [CX3H][#6]: command not found
> bash: [CX3H2]: command not found
This isn't a problem with obgrep, it's because you're using a bash "shell"
program that executes the commands that you
Hi Pascal, Thanks a lot, i will try that and reply back to you
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Hi
Pascal
I tried this , but found a error message, could you help
[r...@vcentos53 2.2.3]# obgrep [$([CX3H][#6]),$([CX3H2])]=[OX1]
bash: [CX3H][#6]: command not found
bash: [CX3H2]: command not found
==
*** Open Babel Error in SMARTSError
SMARTS Error:
[,]=[OX
Hi Everyone, In fingerprinting babel -L fingerprints I found
patterns.txt and SMARTS_intelligand.txt,Could you please let me the command to
be used to eliminate the undesired functional groups like halides or aldehydes.
ThanksVinay
_
Hi Craig , Thank you for your reply, How can i eliminate
unwanted functional groups using SMARTS. for example if have to remove halide ,
aldehyde something like this what command should i have to use. Is it babel
SMARTS! and the group name ?
ThanksVinay
_
Hello Geoff,
I ran the commands in Terminal and here is what I got:
dhcp-75-236:~ esalager$ uname -a
Darwin dhcp-75-236.crmn.ens-lyon.fr 9.8.0 Darwin Kernel Version 9.8.0:
Wed Jul 15 16:55:01 PDT 2009; root:x
