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OpenTox Compounds
=================
* An OpenTox REST Webservice (http://www.opentox.org)
* Uses OpenBabel (http://openbabel.sf.net) and the CACTUS REST webservice (http://cactus.nci.nih.gov/chemical/structure).
* Implements a subset of the OpenTox compounds API (http://opentox.org/wiki/opentox/Structure).
* This version runs at http://webservices.in-silico.ch/compound/v0
REST API
Description Method URI Parameters Result Status codes
Get a representation GET /{id} Compound 200, 500
of the structure representation
Representation defaults to Smiles. InChI, sdf, gif-images and names/synonyms are currently supported
To select a representation you can
- add the desired extension (smiles|inchi|sdf|imag|names) to the URI, e.g. /{id}.names to get all names
- or select the desired mime/type in the request header
Create the URI for a POST / smiles or Compound URI 200, 500
compound name
Compounds can be initialized by smiles or name, names can be anything that identifies a compound
(e.g. InChI, InChI Key, CAS, synonyms)
Match a Smarts string GET /{id}/match/{smarts} - true|false 200, 500
Make sure to URI encode the smarts string!
Indexing (i.e. GET /) and deletion operations are not supported, because objects are not stored.
EXAMPLES
Create an URI for Benzene:
curl -X POST name=Benzene http://webservices.in-silico.ch/compound/v0
Create an URI for Benzene from the Smiles string:
curl -X POST smiles='c1ccccc1' http://webservices.in-silico.ch/compound/v0
Get all synonyms for benzene:
curl http://webservices.in-silico.ch/compound/v0/c1ccccc1.names
Get the SDF File:
curl http://webservices.in-silico.ch/compound/v0/c1ccccc1.sdf
Can we find a nitrogen in benzene?
curl http://webservices.in-silico.ch/compound/v0/c1ccccc1/match/N
Please make sure that smarts strings are URI encoded!
INSTALLATION
Run 'rake install' to install the required gems and openbabel
Copyright (c) 2009 Christoph Helma. See LICENSE for details.
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