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 ([]

  • chemical/x-daylight-smiles (default)
  • chemical/x-inchi
  • chemical/x-mdl-sdfile
  • text/plain (chemical names)
  • image/gif (returns image uri, output only)


Create a compound_uri from smiles

curl -X POST  -H "Content-Type:chemical/x-daylight-smiles" --data-binary "c1ccccc1"

Create a compound_uri from a SD file

curl -X POST -H "Content-Type:chemical/x-mdl-sdfile" --data-binary @my.sdf

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"

Create a compound_uri from CAS

curl -X POST  -H "Content-Type:text/plain" --data-binary "71-43-2"

Get SMILES for a compound_uri


Get a SD file for a compound_uri:

curl -H "Accept:chemical/x-mdl-sdfile"

Get all names for a compound_uri

curl -H "Accept:text/plain"

API documentation

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