Reaction Enumeration

Created: 2011-02-18 11:08:02 Last updated: 2011-07-21 18:44:18

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This workflow performs a reaction enumeration. Therefore it loads a generic reaction rxn file and two educt lists. The SD files contain the educt lists for the enumeration. The products of the enumerated reaction are stored as RXN files and also a PDF will be created which visualizes the resulting reactions.

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Inputs (4)

Name	Description
OUT_RXN_1
IN_SDF_1
IN_SDF_2
IN_RXN_1

Processors (5)

Name	Type	Description
SDfile_Reader	taverna
SDfile_Reader_2	taverna
RXN_File_Reader	taverna
Reaction_Enumerator	taverna
RXN_File_Writer	taverna

Beanshells (0)

Outputs (0)

Datalinks (8)

Source	Sink
IN_SDF_1	SDfile_Reader:Files
IN_SDF_2	SDfile_Reader_2:Files
IN_RXN_1	RXN_File_Reader:Files
SDfile_Reader:Structures	Reaction_Enumerator:Reactant 1
SDfile_Reader_2:Structures	Reaction_Enumerator:Reactant 2
RXN_File_Reader:Reactions	Reaction_Enumerator:Reaction
Reaction_Enumerator:Resulting Reactions	RXN_File_Writer:Reactions
OUT_RXN_1	RXN_File_Writer:File

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Information Workflow Type

Taverna 2

Information Uploader

Andreas Truszkowski

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Information Version 1 (of 1)

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Information Statistics

720 viewings

950 downloads

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Version History

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Reaction Enumeration

Created by Andreas Truszkowski on Friday 18 February 2011 11:08:02 (UTC)

Last edited by on Thursday 21 July 2011 18:44:18 (UTC)

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