CCL: smi23d - web form and web services



 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