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- Info
Compound
API for OpenTox compound webservices
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Chemical compound
Component description
Provides different representations for chemical compounds with a unique and defined chemical structure.
REST operations
Description |
Method |
URI |
Parameters |
Result |
Status codes |
Search for compounds
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GET
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/compound
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[subjectid] ?search=value&sameas=URI_FROM_AN_ONTOLOGY
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List of compounds, matching the query
|
200,404,503 |
Get the representation of a compound |
GET |
/compound/{id} |
[subjectid] (optional) ?feature_uris[]="URI to features" |
Compound representation in one of the supported MIME formats, if feature_uris[] provided includes features and values |
200,404,503 |
Create a new compound |
POST |
/compound |
[subjectid] Compound representation in a supported MIME format
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URIs for new compounds |
200,400,503 |
Update a compound (optional)
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PUT |
/compound/{id} |
[subjectid] Compound representation in a supported MIME format |
– |
200,400,404,503 |
Delete a compound (optional)
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DELETE |
/compound/{id} |
[subjectid] |
– Delete all feature values per compound recursively?
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200,400,404,503 |
Features per Compound
Description
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Method
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URI
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Parameter
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Result
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Status codes
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Get available feature URIs for a compound
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GET
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/compound/{cid}/feature
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[subjectid] ?feature_uris[]="URIto features" (optional)
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Returns representation of the features as uri-list or RDF All available features are returned, if no parameter is specified
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200,404,503
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Create a new feature value
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POST
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/compound/{cid}/feature |
[subjectid] ?feature_uri="URIto feature" (mandatory, single feature)&value=the_value |
URI of the compound with the new feature, e.g. /compound/{id}?feature_uris[]=the-new-feature
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200,400,503 |
Update a new feature value |
PUT
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/compound/{cid}/feature |
[subjectid] ?feature_uri="URIto feature" (mandatory, single feature)&value=the_value
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200,400,404,503 |
Delete specified features from the compound |
DELETE
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/compound/{cid}/feature |
[subjectid] ?feature_uris[]="URIto features" (optional) |
|
200,400,404,503 |
HTTP status codes
Interpretation |
Nr |
Name |
Success |
200 |
OK |
Compound not found |
404 |
Not Found |
Incorrect MIME type |
400 |
Bad request |
Service not available |
503 |
Service unavailable |
Compound representation
Supported MIME formats
http://chemical-mime.sourceforge.net/
Mandatory:
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chemical/x-daylight-smiles (default)
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chemical/x-inchi
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chemical/x-mdl-sdfile
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chemical/x-mdl-molfile
Optional:
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chemical/x-mol2
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chemical/x-cml
- other chemical formats
- image/png
- other image formats
- text/plain (chemical names)
- application/rdf+xml
Conformers (optional)
Component description
[Optional] support for multiple (e.g. 3D) structures per chemical compound (single structure by default)
REST operations
Description |
Method |
URI |
Parameters |
Result |
Status codes |
Get available structures of a compound |
GET |
/compound/{id1}/conformer/ |
[subjectid] |
List of structure URIs
|
200,404,503 |
Create a new structure |
POST |
/compound/{id1}/conformer |
[subjectid] Representation in a supported MIME format |
New URI /compound/{id1}/conformer/{id2} |
200,400,503 |
Remove all structures |
DELETE |
/compound/{id1}/conformer/ |
[subjectid] |
– |
200,400,404,503 |
Get the representation of a structure
|
GET |
/compound/{id1}/conformer/{id2} |
[subjectid] ?feature_uris[]="URI to features" |
Representation in a supported MIME format , with feature values , if feature_uris[] provided
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200,404,503 |
Update the representation of a structure |
PUT |
/compound/{id1}/conformer/{id2} |
[subjectid] Representation in a supported MIME format |
URI /compound/{id1}/conformer/{id2} |
200,400,404,503 |
Remove a structure |
DELETE |
/compound/{id1}/conformer/{id2} |
– |
– |
200,400,404,503 |
Features per Conformer
Description
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Method
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URI
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Parameter
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Result
|
Status codes
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Get available feature URIs for a compound
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GET
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/compound/{cid}/conformer/{cid}/feature
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[subjectid] ?feature_uris[]="URIto features" (optional)
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Returns representation of the features as uri-list or RDF All available features are returned, if no parameter is specified
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200,404,503
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Create a new feature value
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POST
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/compound/{cid}/conformer/{cid}/feature |
[subjectid] ?feature_uri="URIto feature" (mandatory, single feature)&value=the_value |
URI of the compound with the new feature, e.g.
/compound/{id}/conformer/{cid}?feature_uris[]=the-new-feature
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200,400,503 |
Update a new feature value |
PUT
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/compound/{cid}/conformer/{cid}/feature |
[subjectid] ?feature_uri="URIto feature" (mandatory, single feature)&value=the_value
|
|
200,400,404,503 |
Delete specified features from the compound |
DELETE
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/compound/{cid}/conformer/{cid}/feature |
[subjectid] ?feature_uris[]="URIto features" (optional) |
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200,400,404,503 |
- subjectid (optional) parameter that contains the OpenSSO A&A token needed to access protected services.
HTTP status codes
same as for Compounds
Structure representation
same as for Compounds
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