adding a property to an SD file

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adding a property to an SD file

Rajarshi Guha
Hi, is it possible to use OpenBabel to add a property to an SD file,
given a property name and the corresponding value?

I didn't find anything related to this on the usage pages and so I was
wondering if it was possible.

Thanks,

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Rajarshi Guha <[hidden email]> <http://jijo.cjb.net>
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RE: adding a property to an SD file

drc-2
Hi,

This would be very useful, as would the ability to extract the properties as a deliminated text file.

Chris

> Message: 2
> From: Rajarshi Guha <[hidden email]>
> Reply-To: [hidden email]
> To: [hidden email]
> Date: Wed, 30 Nov 2005 13:46:10 -0500
> Subject: [Open Babel] adding a property to an SD file
>
> Hi, is it possible to use OpenBabel to add a property to an SD file,
> given a property name and the corresponding value?
>
> I didn't find anything related to this on the usage pages and so I was
> wondering if it was possible.
>
> Thanks,
>
> -------------------------------------------------------------------
> Rajarshi Guha <[hidden email]> <http://jijo.cjb.net>
> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE
> -------------------------------------------------------------------
> Q: What do you get when you cross a mosquito with a mountain climber?
> A: Nothing. You can't cross a vector with a scaler.
>
>



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RE: adding a property to an SD file

Rajarshi Guha
In reply to this post by Rajarshi Guha
On Fri, 2005-12-02 at 09:07 +0100, Forlani Roberto wrote:
> >
> Dearl all,
> I don't know if it can help, but I have found some cool Perl scripts (http://www.mayachemtools.org/) that can cope with this kind of requirements,
> and if I am not wrong openbabel module was designed to allow Perl scripts!!!

Thanks for the pointer. However I already have what I need to do (add
properties) in a
Python script.

I was asking since Openbabel already does so much, it seemed like a good
idea to have this type of functionality

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Rajarshi Guha <[hidden email]> <http://jijo.cjb.net>
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All power corrupts, but we need electricity.




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