PubChem substructure search

Created: 2010-07-16 10:31:51 Last updated: 2010-07-16 10:52:28

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Search PubChem Compound for structures containing the one given by the structure key input, based on a user-selected level of chemical identity: connectivity only, match isotopes and/or stereo, etc. The original workflow was written by the PubChem team @ NCBI (http://pubchem.ncbi.nlm.nih.gov/).

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Workflow Components

Authors (2)

Titles (2)

Descriptions (2)

Dependencies (0)

Inputs (4)

Name	Description
maxRecords	Number of records to be returned
seconds
format	Format of input compound
structure	Substructure to be used as the input query

Processors (4)

Name	Type	Description
StatusCheck	workflow
getIdList	workflow
substructureSearch	workflow
createInputStructure	workflow

Beanshells (0)

Outputs (2)

Name	Description
results
status

Datalinks (9)

Source	Sink
substructureSearch:listKey	StatusCheck:KeyIn
substructureSearch:listKey	getIdList:listKey
createInputStructure:strKey	substructureSearch:strKey
maxRecords	substructureSearch:maxRecords
seconds	substructureSearch:seconds
structure	createInputStructure:structure
format	createInputStructure:format
getIdList:idList	results
StatusCheck:status	status

Coordinations (1)

Controller	Target
StatusCheck	getIdList

Information Workflow Type

Taverna 2

Information Uploader

Peter Li

Information License

All versions of this Workflow are licensed under:

Information Version 2 (latest) (of 2)

Information Credits (0)

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Information Tags (3)

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Information Featured In Packs (1)

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Information Favourited By (0)

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Information Statistics

3971 viewings

1763 downloads

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Citations (0)

None

Version History

In chronological order:

smiles-substructure-idlist

Created by Peter Li on Friday 16 July 2010 10:31:51 (UTC)

Last edited by Peter Li on Friday 16 July 2010 10:33:40 (UTC)
PubChem substructure search

Created by Peter Li on Friday 16 July 2010 10:35:48 (UTC)

Last edited by Peter Li on Friday 16 July 2010 10:52:28 (UTC)

Revision comment:

Placed calls to the PubChem web service in nested workflows. Simplified the polling of PubChem by removing beanshell script and using the looping functionality in Taverna 2. Replaced string constants with workflow input ports.

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