From owner-chemistry@ccl.net Fri Sep 14 14:15:00 2007
From: "Rajarshi Guha rguha^-^indiana.edu" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL: smi23d - web form and web services
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X-Original-From: Rajarshi Guha <rguha]![indiana.edu>
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Date: Fri, 14 Sep 2007 12:13:04 -0400
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Sent to CCL by: Rajarshi Guha [rguha~!~indiana.edu]
We recently announced the availability of smi23d, a 3D coordinate  
generation tool. It is provided as C source code which needs to be  
compiled.

We have also provided a web form, which allows you to paste SMILES  
strings or link to a URL representing a SMILES file and get back the  
3D coordinates as an SD file. There is a limit of 200 compounds.

The web form is available at http://www.chembiogrid.org/cheminfo/ 
threed/d3

It is based on an underlying web service. The WSDL for the web  
service is http://rguha.ath.cx:8080/threed/services/Coord3D?wsdl and  
the Javadocs are at http://cheminfo.informatics.indiana.edu/~rguha/ws/ 
threed/api/

Example code to access the web service using Python and SOAPpy is

import SOAPpy

if __name__ == '__main__':
     s = SOAPpy.WSDL.Proxy('http://rguha.ath.cx:8080/threed/services/ 
Coord3D?wsdl')
     smiles = 'CCC'
     print s.get3DStructure(smiles,1)

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Rajarshi Guha  <rguha[]indiana.edu>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04  06F7 1BB9 E634 9B87 56EE
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Entropy requires no maintenance.
	-- Markoff Chaney