Compounds component for the OpenTox framework
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helma/opentox-compound
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OpenTox Compounds ================= * 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 Installation: http://wiki.github.com/helma/opentox-documentation/installation-of-opentox-webservices
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Compounds component for the OpenTox framework
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