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Example PubChem, ChEBI and ChemSpider workflows

Created: 2010-07-23 11:13:09 | Last updated: 2010-07-23 11:21:05

40 items in this pack

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ChEBI-get_synonyms (2)

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This workflow takes a list of entity names separated by a newline and queries the ChEBI database for synonyms. Thanks to Paul Fisher for resolving the problems with the XML Splitter by using an XPath statement to retrieve synonyms.

Created: 2007-11-19 | Last updated: 2007-11-19

Credits: Sirisha Gollapudi

Extract ChEBI molecules from TSV file and ... (1)

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This worklfow load a TSV file from the ChEBI database. (normally structures.tsv) After the extraction of the molecules from the TSV file all non MDL mol files are removed before the valid molecules are inserted into a database.

Created: 2008-11-06

Credits: Thomasku

inchi to Chebi (1)

This workflow converts an inchi string to a chebi id.

Created: 2009-05-22

Credits: Paul Fisher

getSynonymsFromSBML (1)

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This service takes an SBML file (for example from the Biomodels database) and extracts synonyms for each of the SBML species in the file, using ChEBI. Service is written and maintained by Neil Swainston at the MCISB.

Created: 2009-06-09 | Last updated: 2009-06-09

Credits: Duncan Hull

getOntologyTerm (1)

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This service takes a MIRIAM compliant URI and looks up all the synonyms for that URI using ChEBI and other services. Service developed and maintained by Neil Swainston at the MCISB in Manchester.

Created: 2009-06-09 | Last updated: 2009-06-09

Credits: Duncan Hull

ChEBI mashup from searched string (1)

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A demo showing hoe to use SOAP services from Bio2RDF ChEBI SPARQL endpoint.A demo showing hoe to use SOAP services from Bio2RDF ChEBI SPARQL endpoint. First a full text search query is done, then we do a reverse link query to get all the related topic. Finally with a describe queries we obtain the complete graph of each topic. The ntriples result is a mashup of what is known about this searched topic form ChEBI. This graph can then be loaded in a triplestore for further exploration.

Created: 2010-04-29

Credits: Francois Belleau

getLiteEntity (1)

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Retrieves a list of "lite" entities containing only the ChEBI ASCII name and ChEBI identifier. The input parameters are a search string and a search category. If the search category is null then it will search under all fields. The search string accepts the wildcard character "*" and also unicode characters. You can get maximum results upto 5000 entries at a time.

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: Peter Li

Get complete chebi entity (1)

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Returns informations for a given compound represented by its chebi identifier

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: Peter Li

Get complete entity by list (1)

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Returns information from the chebi database for a list of chebi identifiers

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: Peter Li

Get ontology parents (1)

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Retrieves the ontology parents of an entity including the relationship type, using the ChEBI identifier.

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: Peter Li

Get ontology children (1)

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Retrieves the ontology children of an entity including the relationship type, using the ChEBI identifier.

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: Peter Li

Search structures in ChEBI database (1)

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 Does a substructure, similarity or identity search using a structure in the Chebi database

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: Peter Li

List all sources from which metabolite ide... (1)

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 List all sources from which metabolite identifiers are used, sorted by use.

Created: 2013-03-08

Credits: Egon Willighagen

PW2CHEBI (2)

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This workflow uses the WikiPathways Webservice/API to query to retrieve all Chemical Entities of Biological Interest (ChEBI) identifers for the given pathway.

Created: 2015-09-01 | Last updated: 2015-10-12

Credits: Kristina Hettne Eleni

GetWikiPWByCHEBI (2)

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This workflow uses the WikiPathways Webservice/API to query for pathways containing a specific Chemical Entities of Biological Interest (ChEBI) identifier. The mapping service behind WikiPathways takes care of the identifier mapping, making sure that all relevant results are found even if they were originally reported using a different identifier scheme.

Created: 2015-09-01 | Last updated: 2015-10-12

Credits: Kristina Hettne Eleni

AllPW2CHEBI (2)

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This workflow uses the WikiPathways Webservice/API to query to retrieve all Chemical Entities of Biological Interest (ChEBI) identifers for all pathways and merge them to one, unique list.

Created: 2015-09-01 | Last updated: 2015-10-12

Credits: Kristina Hettne Eleni

Get ontology parents (2)

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Retrieves the ontology parents of an entity including the relationship type, using the ChEBI identifier.

Created: 2015-11-16 | Last updated: 2016-04-26

Credits: Kristina Hettne

Attributions: Get ontology parents

chebi2keggID (1)

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This workflow converts a (list of) chebi identifiers to kegg compound identifiers.

Created: 2016-06-21

Credits: Kristina Hettne

Search Europe PMC and get ChEBI annotations (3)

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This workflow first conducts a search and downloads the PMIDs for all publications in PubMed and PMC that match a particular query using the Europe PMC Articles API. In a second phase, the workflow fetches the ChEBI annotations for all these publications using the Europe PMC Annotations API.

Created: 2018-02-09 | Last updated: 2018-02-12

Credits: Magnus Palmblad