Compound Library Screen For Reaction Enumeration

Created: 2010-12-14 08:52:39 Last updated: 2011-07-21 18:29:18

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This workflow performs a compound library screen for molecules which match the given template reaction. Therefor it loads a RXN file and splits it into its reactants. The compound library is loaded iteratively from a SD file. Afterwards a substructure search is performed and the results are saved as SD files.

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Workflow Components

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Inputs (0)

Processors (7)

Name	Type	Description
Iterative_SDfile_Reader	taverna
Reaction_Reactant_Splitter	taverna
SDfile_Writer	taverna
SDfile_Writer_2	taverna
RXN_File_Reader	taverna
Reaction_Enumerator_Subgraph_Filter_2	taverna
Reaction_Enumerator_Subgraph_Filter	taverna

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Outputs (0)

Datalinks (7)

Source	Sink
RXN_File_Reader:Reactions	Reaction_Reactant_Splitter:Reaction
Reaction_Enumerator_Subgraph_Filter:Calculated Structures	SDfile_Writer:Structures
Reaction_Enumerator_Subgraph_Filter_2:Calculated Structures	SDfile_Writer_2:Structures
Reaction_Reactant_Splitter:Reactant 2	Reaction_Enumerator_Subgraph_Filter_2:Query Structure
Iterative_SDfile_Reader:Structures	Reaction_Enumerator_Subgraph_Filter_2:Structures
Reaction_Reactant_Splitter:Reactant 1	Reaction_Enumerator_Subgraph_Filter:Query Structure
Iterative_SDfile_Reader:Structures	Reaction_Enumerator_Subgraph_Filter:Structures