OpenTox Compound

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/)[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

Copyright (c) 2009-2011 Christoph Helma, Martin Guetlein, Micha Rautenberg, Andreas Maunz, David Vorgrimmler, Denis Gebele. See LICENSE for details.