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 -d name=Benzene http://webservices.in-silico.ch/compound/v0

Create an URI for Benzene from the Smiles string:

  curl -X POST -d 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.