Component Combiner

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

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Installation

To use this node in KNIME, install the extension Indigo KNIME integration from the below update site following our NodePit Product and Node Installation Guide:

v5.3

A zipped version of the software site can be downloaded here.

Plugin provider: EPAM Systems, Inc.

Plugin version: 2.1.0.v202406240930

On NodePit since: 2024-07-11

Last update: 2024-11-21

KNIME versions: v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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