From owner-chemistry@ccl.net Wed Sep 14 08:44:43 2005
From: "CCL" <owner-chemistry~!~server.ccl.net>
To: CCL
Subject: CCL: W:Any open-source software for generation of common chemical file format
Message-Id: <-29140-050914062927-20292-2NbaQmdzjXHCm+8GjNpz2w~!~server.ccl.net>
X-Original-From: sangeetha <srdshigella2001~!~yahoo.co.in>
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Date: Wed, 14 Sep 2005 10:29:07 +0100 (BST)
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Sent to CCL by: sangeetha [srdshigella2001~!~yahoo.co.in]
Hi,

Did u use Babel.
See this links helps.
you can write a small script for doing a batch
process.good luc!!

http://openbabel.sourceforge.net/usage.shtml

regards

sangeetha.
--- CCL <owner-chemistry~!~ccl.net> wrote:

> 
> Sent to CCL by: "Lei  Huang" [hxbus!^!yahoo.com]
> Dear CCLers:
> 
> I need to convert some short peptide
> sequences(hundreds of them) into one of the common
> used chemical file formats (SDF,SMILES etc.) and
> then use them in JOELib or CDK. I know it can be
> done in some commerical packages. However, is there
> any open source software out there that can perform
> the same task in a batch manner? I'd appreciate if
> you could give some clues.
> 
> Lei Huang
> M/C 563
> University of Illinois at Chicago
> Chicago, IL 60612
> Email: hxbus AT yahoo DOT com
> 
> 
> 
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S.SANGEETHA
CENTER FOR COMPUTATIONAL BIOLOGY
JAWAHARLAL NEHRU UNIVERSITY
NEWDELHI-110067


		
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