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Component Combiner

Indigo extensions for KNIME Workbench version 2.0.0.v201603210922 by EPAM Systems, Inc.

This node combines the input molecule components into joined molecules and writes the result molecules into the output table column. Defines the output column type automatically.

Supported types:

  • Molecule: String, SDF, Smiles, CML, Mol, InChI
  • Query molecule: String, SMARTS, Smiles, Mol, Sdf

The node is based on the Indigo cheminformatics toolkit.

Options

Include Columns
Filter for choosing the component columns
Result molecule column name
Column name for the output molecules
Input type
Treat input as: a molecule, a query 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.
Treat query as SMARTS
Treat a string input as SMARTS (available for query molecules).

Input Ports

Table containing molecules or query molecules

Output Ports

The same as input, plus the column with the combined components
The same as input, contains rows with invalid data

Best Friends (Incoming)

Best Friends (Outgoing)

Update Site

To use this node in KNIME, install Indigo extensions for KNIME Workbench from the following update site:

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