01_​Example_​for_​using_​MoSS

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This flow demonstrates the functionality of the MoSS node. It takes a a bunch of molecules (ideally grouped into a least two classes, e.g. active an inactive) and searches for substructures (fragments) that occur frequently in the "active" molecules and infrequently in the "inactive" molecules.

The two Interactive Tables show the hiliting feature: Hiliting one (or several) found fragments hilites the molecules containint the fragments in the other table.
The MolConverter nodes are used to generate 2D coordinates for the molecules and fragments in order to get 2D depictions in the table view.

The dataset used in this example workflow was taken from PubChem (http://pubchem.ncbi.nlm.nih.gov/).

Nodes

• Interactive Table2 ×
• MolConverter2 ×
• File Reader1 ×
• Joiner1 ×
• MoSS1 ×
• Show all 6 nodes

Extensions

• FeatureChemAxon/Infocom Marvin Extensions Feature
• FeatureKNIME Base Chemistry Types & Nodes
• FeatureKNIME Base nodes
• FeatureKNIME Chemistry Add-Ons

Links

• Dataset from PubChem

  http://pubchem.ncbi.nlm.nih.gov/