From chemistry-request \\at// ccl.net Thu Jun  2 08:11:49 2005
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Date: Thu, 2 Jun 2005 12:11:35 +0200
From: Eugen Leitl <eugen[at]leitl.org>
To: chemistry[at]ccl.net
Subject: [geoff[at]geoffhutchison.net: [Open Babel] Open Babel test file repository 2005-06-01
Message-ID: <20050602101135.GX4197[at]leitl.org>
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----- Forwarded message from Geoff Hutchison <geoff[at]geoffhutchison.net> -----

From: Geoff Hutchison <geoff[at]geoffhutchison.net>
Date: Wed, 1 Jun 2005 21:29:33 -0400
To: openbabel-discuss list <openbabel-discuss[at]lists.sourceforge.net>,
	openbabel-repository[at]lists.sourceforge.net
Cc: cdk <cdk-devel[at]lists.sourceforge.net>, jmol-developers[at]lists.sf.net,
	Warren DeLano <warren[at]delanoscientific.com>,
	octet-devel[at]lists.sourceforge.net,
	joelib <joelib-devel[at]lists.sourceforge.net>
Subject: [Open Babel] (no subject)
X-Mailer: Apple Mail (2.730)

I'm happy to announce the release of the first public snapshot of the  
Open Babel test file repository 2005-06-01.

This repository is an open resource for the purposes of test  
molecules, scripts and results in various chemical file formats.  
Releases are expected several times a year. The test set includes 39  
"canonical" files (including 20 formats) and 47 additional files.

Many file formats have formal specifications (e.g., CML or PDB) but  
realistically, such specifications evolve, many files are passed  
around which do not adhere to these specifications, and without  
example reference files, the details of file format specifications  
are not always clear.

Importantly these files can be used for testing import/export  
routines in many chemical programs, not just Open Babel. By providing  
such a resource, we hope that developers of chemical software will  
minimize bugs when translating chemical and molecular data between  
different file formats and different representations. Additionally,  
we hope to encourage the community of chemical software developers to  
support open, well-defined file formats to facilitate interconversion  
and collaboration in the chemical sciences.

* For more information, check: <http://openbabel.sourceforge.net/ 
repository/>
* To download the release: <http://sourceforge.net/project/ 
showfiles.php?group_id=40728&package_id=152710>
* To discuss the release (openbabel-repository[at]lists.sourceforge.net):
  <http://sourceforge.net/mailarchive/forum.php?forum_id=45088>

Please consider contributing files: http://sourceforge.net/tracker/? 
atid=740158&group_id=40728&func=browse

Cheers,
-Geoff

(Please distribute this announcement as you see fit to chemistry/ 
cheminformtics software developers, etc.)


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