Molecular Properties Filter

This component allows you to select a subset of molecules based on the input data and molecular properties calculated using the RDKit Descriptor Calculation node. The Interactive View depicts the molecular properties in a parallel coordinates plot, and the molecules' structural formula as tiles. The selected molecules are provided in the component output. Note that columns from the input table will be by default propagated to the parallel ccordinates plot.

Options

Select the column containing the molecules

Select the column from the input table that contains the molecules in SMILES or SDF format.

Select the column containing tile names (e.g. molecule IDs or chemical names)

Select the column of your input data, that contains the molecules ID or names, that should appear as names of the tiles in the Interactive View.

Select molecular descriptors to be calculated

Chose the molecular properties to be calculated. By default SlogP, TSPA, AMW, NumRotatableBonds, NumHBD and NumHBA are selected.

Nodes

• Breakpoint2 ×
• Column Filter2 ×
• Column Selection Configuration2 ×
• CASE Switch Variable (Start)1 ×
• Column Rename1 ×
• Column Resorter1 ×
• Component Input1 ×
• Component Output1 ×
• Extract Table Dimension1 ×
• GroupBy1 ×
• Merge Variables1 ×
• Multiple Selection Configuration1 ×
• Parallel Coordinates Plot1 ×
• RDKit Descriptor Calculation1 ×
• RDKit From Molecule1 ×
• Renderer to Image1 ×
• Row Splitter1 ×
• Rule Engine Variable1 ×
• Table Row to Variable1 ×
• Table View (JavaScript)1 ×
• Tile View (JavaScript)1 ×

Extensions

• FeatureKNIME Base nodes
• FeatureKNIME JavaScript Views
• FeatureKNIME JavaScript Views (Labs)
• FeatureKNIME Javasnippet
• FeatureKNIME Quick Forms
• Show all 7 modules

Links

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