Topological Substructure Search Workflow

Created: 2008-11-06 16:59:02

Download Workflow

This workflow performs a topological substructure search. The molecules to be searched are loaded from a MDL SD file. The substructure is loaded from a SMILES (workflow input). The matched molecules are converted to CML and for the molecules which do not contain the substructure the InChI is generated.

Preview

Download as scalable diagram (SVG)

Run

Run this Workflow in the Taverna Workbench...

Option 1:

Copy and paste this link into File > 'Open workflow location...'
http://myexperiment.org/workflows/557/download?version=1
[ More Info Expand ]

Workflow Components

Inputs (1)

Name	Description
in_SMILES

Processors (5)

Beanshells (0)

Outputs (2)

Name	Description
matched_CML
NOT Matched_InChI

Links (7)

Source	Sink
Parse_SMILES:resultStructure	Substructure_Filter:subStructure
Substructure_Filter:matchingStructures	Convert_to_CML_String:inputStructures
Substructure_Filter:otherStructures	Generate_InChI:structures
in_SMILES	Parse_SMILES:SMILE
File_Reader:resultStructure	Substructure_Filter:inputStructures
Convert_to_CML_String:CML	matched_CML
Generate_InChI:InChI	NOT Matched_InChI