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Category: Workflow Tag: compound Licence: by-sa

Workflow MassBank to KEGG (1)

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Workflow that queries MassBank DB to retrieve database identifiers (KEGG, PubChem, InChI) and continue search with them to retrieve pathways from KEGG for given compound identifier,searches PubChem via eutils and PUG, queries ChemSpider for compound information and image. Note: Usage of ChemSpider web services requires a valid security token - receive one by registering at ChemSpider (look at your profile to see your token)

Created: 2009-03-30 | Last updated: 2009-03-30

Credits: User Michael Gerlich

Workflow Search InChI in NCBI eSearch (pccompound) (1)

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This workflow takes in a search term (e.g. InChI) for search in PubChem pccompound database. The result is an xml file containing summary information about the search term and also a compound image and the compound webpage fetched from Pubchem.

Created: 2009-03-30 | Last updated: 2009-03-30

Credits: User Michael Gerlich

Workflow Search InChI in ChemSpider (1)

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This workflows queries ChemSpider for compound information and compound images. Note that a Chemspider security token is needed in order to access some of the ChemSpider services (receive one by registering at ChemSpider). Possible search terms might be InChI codes, ChemSpider identifiers or names.

Created: 2009-03-30 | Last updated: 2009-03-30

Credits: User Michael Gerlich

Workflow inchi to Chebi (1)

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This workflow converts an inchi string to a chebi id.

Created: 2009-05-22

Credits: User Paul Fisher

Workflow get_enzymes_by_compound (1)

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Retrieve all enzymes which have a link to a given compound id Input example: cpd:C00345

Created: 2008-10-08

Credits: User Franck Tanoh

Workflow get_compounds_by_reaction (1)

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Retrieve all compounds which have a link to a given reaction_id Example on input: rn:R00100

Created: 2008-10-07

Credits: User Franck Tanoh

Workflow get_compounds_by_pathway (1)

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Retrieves all compounds on the specified pathway Example of input: path:eco00020

Created: 2008-10-07

Credits: User Franck Tanoh

Workflow Clustering of Molecular Compounds with Bio... (4)

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This workflow downloads an input set of molecular compounds in SMILES format, using Chemspider service. The most frequent molecular fragments are extracted by means of MoSS tool (see http://www.borgelt.net/moss.html) , in order to obtain a set of features for each compound. Then a clustering and a visual exploration of the input dataset is performed by BioDICE service (see http://biolab.pa.icar.cnr.it/biodice.html), implementing Fast Learning Self-Organized Map (FLSOM) algorithm. Finally the ...

Created: 2013-05-29 | Last updated: 2014-01-09

Credits: User Antonino Fiannaca User Massimo La Rosa

Attributions: Workflow Get compound information Workflow Simple search

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Workflow Scoring small molecules for metabolite lik... (2)

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 Prerequisite:   - CDK -Taverna Plugin 0.5.1 http://www.ts-concepts.de/cdk-taverna2/plugin/ - To run this workflow the atom_signatures file of Natural product(NP), Synthetic Molecules(SM) and query structures are needed - This could be generated from GenerateAtomSignatures.t2flow http://www.myexperiment.org/workflows/2120/download?version=1   Description of input ports : NP_file: needs precomputed Atom_signatures of desired Natural product structu...

Created: 2011-05-13 | Last updated: 2012-03-18

Credits: User Kalai

Workflow KEGG:Get PW for met (1)

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The purpose of the workflow is to retrieve all the pathways that the input metabolite(s) participates in.

Created: 2016-06-21

Credits: User Kristina Hettne User Harish Dharuri

Attributions: Workflow KEGG:Pathway Scheme

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