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Component Separator

Indigo extensions for KNIME Workbench version 2.0.0.qualifier by EPAM Systems, Inc.

This node decomposes the input molecules into connected components and writes the components into the output table columns. The biggest component goes into the first column, the second biggest component goes into the second column, and so on.

Supported types:

  • Molecule: String, SDF, Smiles, CML, Mol, InChI

The node is based on the Indigo cheminformatics toolkit.

Options

Target column
The column that contains molecule structures.
New column prefix
Each of the new columns will be named with this prefix + number (1,2,3,..)
Limit component number
Flag for skipping molecule components. The node writes first components (in descending order by the atoms count) where the number of components is less or equal to the limit number parameter
Input type
Treat input as: a molecule
Treat X as pseudoatom
Treat the "X" atoms in Molfiles as pseudoatoms, not as "any halogen" query atoms
Ignore stereochemistry errors
Ignore incorrectly specified stereochemistry on input structures, rather than sending the structures with stereochemistry errors to the "invalid molecules" table.

Input Ports

Table containing molecule structures

Output Ports

The same as input, plus the columns with the connected components

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install Indigo KNIME integration from the following update site:

KNIME 4.1
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Developers

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