Compound Information

"CompoundInformation" — information about one or more compounds

Number of Class Members from a Compound

"CompoundClassMembersCount" — the number of compounds classified with the given class in the supported hierarchies. Currently, the only supported hierarchy is the ChEBI Ontology.

List of Class Members from a Compound

"CompoundClassMembersList" — a list of compounds classified with the given class in the supported hierarchies. Currently, the only supported hierarchy is the ChEBI Ontology.

Classes of a Compound

"CompoundClassifications" — the classes the given compound URI has been classified with. Currently supported hierarchies are the ChEBI Ontology and the Gene Ontology.

Compound URI from InChI, InChiKey or SMILES

"GetURI" — a ChemSpider URI corresponding to the given InChI, InChIKey, or SMILES string

Only one type of identifier can be used as an input.

Target Information

"TargetInformation" —  information about one or more targets

Number of Class Members from a Target

"TargetClassMembersCount" — The number of targets classified with the given class in the supported hierarchies. Currently supported hierarchies are the Enzyme Classification, the ChEMBL Target Tree, and the Gene Ontology.

List of Class Members from a Target

"TargetClassMembersList" —  a list of targets classified with the given class in the supported hierarchies. Currently supported hierarchies are the Enzyme Classification, the ChEMBL Target Tree, and the Gene Ontology.

List of Target Types

"TargetTypes" — a list of target types in the LDC

Pathway Information

"PathwayInformation" — information about a single pathway

List of Compounds from a Pathway

"PathwayCompounds" — a list of compounds that are part of the pathway specified

Pathway Organisms

"PathwayOrganisms" — a list of organism URIs and labels for which pathway data is available

Search by Similarity

"StructureSearchBySimilarity" — a set of ChemSpider compound URLs similar to the input molecule according to the specified algorithm and threshold

Search by Substructure

"StructureSearchBySubstructure" — a set of ChemSpider compound URLs that contain the specified structure

OpenersPrimaryExamplesSection(Spacer1)Examples  (5)

OpenersExampleSection0(Spacer1)Basic Examples  (5)

Create a new connection by launching an authentication dialog:

op=ServiceConnect["OpenPHACTS"]

Find the compound URI that corresponds to a given identifier:

op["GetURI","SMILES"->"CCCC(C(N=C(N1)C2=C(OCC)C=CC(S(N3CCN(CC3)C)(=O)=O)=C2)=C4C1=O)=NN4C"]

op["GetURI","InChI"->"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)"]

Find URIs for structures containing a given substructure:

op["StructureSearchBySubstructure",{"Molecule"->"ClC1=CC=C(Cl)C=C1",MaxItems->5}]

Find similar structures within a given threshold:

op["StructureSearchBySimilarity",{"Molecule"->"ClC(C=C1)=CC=C1C(C(Cl)(Cl)Cl)C2=CC=C(Cl)C=C2","SimilarityType"->"Tanimoto","Threshold"->0.75,MaxItems->5}]

Get detailed information about a compound:

sorafenib=ServiceExecute["OpenPHACTS","CompoundInformation","URI"->"http://www.conceptwiki.org/concept/38932552-111f-4a4e-a46a-4ed1d7bdf9d5"];

Keys[sorafenib]//Normal

sorafenib[[3]]

Get the number of compounds in a given class:

ServiceExecute["OpenPHACTS","CompoundClassMembersCount","URI"->"http://purl.obolibrary.org/obo/CHEBI_24431"]

Get a list of compounds in a given class:

ServiceExecute["OpenPHACTS","CompoundClassMembersList",{"URI"->"http://purl.obolibrary.org/obo/CHEBI_24431",MaxItems->5}]

Get a list of ChEMBL target types and counts for each type:

ServiceExecute["OpenPHACTS","TargetTypes"]

Get a list of targets in a given class:

ServiceExecute["OpenPHACTS","TargetClassMembersList","URI"->"http://purl.uniprot.org/enzyme/6.2.-.-"]

Get a list of pathways stored in the linked data cache (LDC):

ServiceExecute["OpenPHACTS","PathwayOrganisms"]

Get a list of compounds that are explicitly mentioned in the specified pathway:

ServiceExecute["OpenPHACTS","PathwayCompounds","URI"->"http://identifiers.org/wikipathways/WP1002"]

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