Subject: Open Babel Test File Repository

From: Geoff Hutchison <grh25 >< cornell.edu>
Date: Fri, 1 Apr 2005 14:33:25 -0500

April 1, 2005

Announcing the Open Babel Chemical Test File Repository
-------------------------------------------------------

Today, the Open Babel project is pleased to announce the introduction 
of the Chemical Test File Repository. Many computational chemistry 
packages today support a wide variety of native and exchange file 
formats. Some of these formats have open, formal specifications, but 
realistically, the problem of exchanging molecular and chemical 
computer files and interconverting between formats remains a problem 
even in 2005. File formats evolve over time, files are exchanged which 
do not adhere to published specifications (particularly "PDB" files), 
and formal specifications are not always clear without example files to 
consider.

The test file repository offers an open resource of test files in 
various chemical file formats. All have been made available either 
under the GNU General Public License (GPL) or a Creative Commons 
license which permits reuse and distribution (with attribution).

Importantly these files can be used for testing import/export routines 
in many chemical programs, open and proprietary, 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.

Contributions are requested in a wide variety of chemical and molecular 
file formats -- preferably with a pointer towards a file format 
specification. Contributions MUST include a full description  of the 
program used to generate the file and the name of the format used. The 
more information made available, the better. A form for contributing 
files will be made available shortly.

More details to come:
http://openbabel.sourceforge.net/repository/

Suggestions, comments, and further questions are welcome:
openbabel-discuss >< lists.sourceforge.net

Cheers,
-Geoff