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author | root <root@ot-dev.in-silico.ch> | 2011-03-16 14:02:28 +0000 |
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committer | root <root@ot-dev.in-silico.ch> | 2011-03-16 14:02:28 +0000 |
commit | 456fec2da427489e06cc98f24eb4916808ae07b9 (patch) | |
tree | 893e42944cc6dd1bfc59339f3f744ca34d0c8efa /README.md | |
parent | b4adeb620acc0b7c23371c2bc346ad6ae016f5cf (diff) | |
parent | 36d34b8dded20d48933a1539fe3eaf3980922239 (diff) |
Merge branch 'master' of github.com:opentox/compound
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-rw-r--r-- | README.md | 57 |
1 files changed, 57 insertions, 0 deletions
diff --git a/README.md b/README.md new file mode 100644 index 0000000..85f177b --- /dev/null +++ b/README.md @@ -0,0 +1,57 @@ +epenTox Compound +================ + +- An [OpenTox](http://www.opentox.org) REST Webservice +- Implements the [OpenTox compound API 1.2](http://opentox.org/dev/apis/api-1.2/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/)[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. + |