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OpenTox Compound
================
* An OpenTox REST Webservice (http://www.opentox.org)
* Implements the OpenTox compound API 1.1 (http://opentox.org/dev/apis/api-1.1/structure)
REST operations
---------------
Get the representation of a compound GET /compound/{id} - Compound representation 200,404,500
Create a new compound POST /compound Compound representation URIs for new compounds 200,400,500
Supported MIME formats (http://chemical-mime.sourceforge.net/)
--------------------------------------------------------------
* chemical/x-daylight-smiles (default)
* chemical/x-inchi
* chemical/x-mdl-sdfile
* text/plain (chemical names)
* image/gif (returns image uri, output only)
Examples
--------
Create a compound_uri from smiles:
curl -X POST -H "Content-Type:chemical/x-daylight-smiles" --data-binary "c1ccccc1" http://webservices.in-silico.ch/compound
Create a compound_uri from a SD file:
curl -X POST -H "Content-Type:chemical/x-mdl-sdfile" --data-binary @my.sdf http://webservices.in-silico.ch/compound
Create a compound_uri from name (or any other identifier that can be resolved with the Cactus service):
curl -X POST -H "Content-Type:text/plain" --data-binary "Benzene" http://webservices.in-silico.ch/compound
Create a compound_uri from CAS:
curl -X POST -H "Content-Type:text/plain" --data-binary "71-43-2" http://webservices.in-silico.ch/compound
Get SMILES for a compound_uri:
curl http://webservices.in-silico.ch/compound/InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
Get a SD file for a compound_uri:
curl -H "Accept:chemical/x-mdl-sdfile" http://webservices.in-silico.ch/compound/InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
Get all names for a compound_uri:
curl -H "Accept:text/plain" http://webservices.in-silico.ch/compound/InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
API documentation
-----------------
http://rdoc.info/github/opentox/compound
Copyright (c) 2009-2011 Christoph Helma, Martin Guetlein, Micha Rautenberg, Andreas Maunz, David Vorgrimmler, Denis Gebele. See LICENSE for details.
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