Compound

— filed under: API

API for OpenTox compound webservices

Chemical compound

Provides different representations for chemical compounds with a unique and defined chemical structure.

Description	Method	URI	Parameters	Result	Status codes
Search for compounds	GET	/compound	[subjectid] ?search=value&sameas=URI_FROM_AN_ONTOLOGY	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	URIs for new compounds	200,400,503
Update a compound (optional)	PUT	/compound/{id}	[subjectid] Compound representation in a supported MIME format	–	200,400,404,503
Delete a compound (optional)	DELETE	/compound/{id}	[subjectid]	– Delete all feature values per compound recursively?	200,400,404,503

Description	Method	URI	Parameter	Result	Status codes
Get available feature URIs for a compound	GET	/compound/{cid}/feature	[subjectid] ?feature_uris[]="URIto features" (optional)	Returns representation of the features as uri-list or RDF All available features are returned, if no parameter is specified	200,404,503
Create a new feature value	POST	/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	200,400,503
Update a new feature value	PUT	/compound/{cid}/feature	[subjectid] ?feature_uri="URIto feature" (mandatory, single feature)&value=the_value		200,400,404,503
Delete specified features from the compound	DELETE	/compound/{cid}/feature	[subjectid] ?feature_uris[]="URIto features" (optional)		200,400,404,503

Mandatory:

Optional:

[Optional] support for multiple (e.g. 3D) structures per chemical compound (single structure by default)

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	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

Description	Method	URI	Parameter	Result	Status codes
Get available feature URIs for a compound	GET	/compound/{cid}/conformer/{cid}/feature	[subjectid] ?feature_uris[]="URIto features" (optional)	Returns representation of the features as uri-list or RDF All available features are returned, if no parameter is specified	200,404,503
Create a new feature value	POST	/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	200,400,503
Update a new feature value	PUT	/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	/compound/{cid}/conformer/{cid}/feature	[subjectid] ?feature_uris[]="URIto features" (optional)		200,400,404,503

subjectid (optional) parameter that contains the OpenSSO A&A token needed to access protected services.