Reaction Enumeration Workflow

Created: 2008-11-22 16:55:34

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This workflow performs a reaction enumeration. Therefore it loads a generic reaction rxn file and two educt lists. This SD-Files contains molecules for the enumeration. The products of the enumerated reaction are stored as Mol Files and a PDF will be created which contains the product molecules.

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Processors (7)

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Links (6)

Source	Sink
File_Reader1:resultStructure	ReactionEnumerator:reactantTwo
File_Reader:resultStructure	ReactionEnumerator:reactantOne
ReactionEnumerator:productStructures	Structure_Diagram_Generator:inputStructures
Read_MDL_RXN_File:resultReaction	ReactionEnumerator:reaction
Structure_Diagram_Generator:resultStructures	Create_PDF_File_with_2D_Structures:inputStructures
Structure_Diagram_Generator:resultStructures	Write_MDL_Mol_File:inputStructures

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Taverna 1

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Thomasku

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Thomasku

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Reaction Enumeration Workflow

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2816 viewings

2248 downloads

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Reaction Enumeration Workflow

Created by Thomasku on Saturday 22 November 2008 16:55:35 (UTC)

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De maas

Hi Thomas,

Would it be possible to upload a example reaction file? I've tried several but they seem to fail.

Thanks,

Peter

Other workflows that use similar services (0)

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Name	Type	Description
Write_MDL_Mol_File
File_Reader1
Create_PDF_File_with_2D_Structures
File_Reader
ReactionEnumerator
Read_MDL_RXN_File
Structure_Diagram_Generator