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smiles-identity-idlist

Created: 2010-07-16 10:20:48      Last updated: 2010-07-16 10:25:06

Performs a search in PubChem for compounds similar to a given input compound in SMILES notation. This workflow was written by the PubChem team @ the NCBI (http://pubchem.ncbi.nlm.nih.gov/).

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Information Workflow Components

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Information Titles (1)
Information Descriptions (1)
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Processors (14)
Beanshells (1)
Outputs (2)
Datalinks (15)
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Information Workflow Type

Taverna 2

Information Uploader

254?size=60x60 Cn Peter Li

Information License

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Information Version 1 (earliest) (of 2)

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Information Statistics

3790 viewings

1744 downloads

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Version History

In chronological order:

  1. smiles-identity-idlist

    Created by Peter Li on Friday 16 July 2010 10:20:48 (UTC)

    Last edited by Peter Li on Friday 16 July 2010 10:22:08 (UTC)

  2. smiles-identity-idlist

    Created by Peter Li on Friday 16 July 2010 10:22:45 (UTC)

    Last edited by Peter Li on Friday 16 July 2010 10:25:06 (UTC)



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Workflow Other workflows that use similar services (7)

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Taverna 1
Uploader
Avatar De Michael Gerlich

Workflow Download Entries from PubChem (1)

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Given a list of identifiers (e.g. CID) and their appropriate type (eID_CID - note that these differ slightly from the original identifier name -> CID <-> eID_CID), this workflow queries PubChem via PUG to retrieve a download URL for the resulting XML file containing the results. Adding support for downloading this XML file and writing it to filesystem is planned.

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

Credits: User Michael Gerlich

Taverna 1
Uploader
Avatar De Michael Gerlich

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

Funded by: BioVeL, EPSRC, JISC, Microsoft

Affiliates: myGrid, Taverna, BioCatalogue
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