blob: 94b4e9c2739b8c603a23bd56d344b1cbf41f72a7 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
|
OpenTox 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.
|
