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. The reaction is loaded from a RXN file and the Reaction_Reactant_Splitter splits the reaction into its reactants. The compound library is loaded iteratively from a SD file. Afterwards a substructure search is performed for each reactant and the results are saved as SD files.

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Inputs (5)

Name	Description
OUT_SDF_1
OUT_SDF_2
IN_RXN_1
Elements
IN_SDF_1

Processors (7)

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

Beanshells (0)

Outputs (0)

Datalinks (12)

Source	Sink
IN_RXN_1	RXN_File_Reader:Files
IN_SDF_1	Iterative_SDfile_Reader:File
Elements	Iterative_SDfile_Reader:# Of Structures Per Iteration
RXN_File_Reader:Reactions	Reaction_Reactant_Splitter:Reaction
Reaction_Reactant_Splitter:Reactant 1	Reaction_Enumerator_Subgraph_Filter:Query Structure
Iterative_SDfile_Reader:Structures	Reaction_Enumerator_Subgraph_Filter:Structures
Reaction_Reactant_Splitter:Reactant 2	Reaction_Enumerator_Subgraph_Filter_2:Query Structure
Iterative_SDfile_Reader:Structures	Reaction_Enumerator_Subgraph_Filter_2:Structures
Reaction_Enumerator_Subgraph_Filter:Calculated Structures	SDfile_Writer:Structures
OUT_SDF_1	SDfile_Writer:File
Reaction_Enumerator_Subgraph_Filter_2:Calculated Structures	SDfile_Writer_2:Structures
OUT_SDF_2	SDfile_Writer_2:File