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@@ -1,52 +0,0 @@ -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. - |