Combinatorial Reaction Enumeration (beta)

This node generates reactions by the specified reaction pattern and the input molecules. See the examples for more details.

Supported types:

The node is based on the Indigo cheminformatics toolkit.

Options

Target reaction column: Column name for the input reactions.
Reactants 1 column: Column name for the input molecules.
Reactants 2 column: Column name for the input molecules.
New column name: Column name for the output reactions column.
Products count limit: Max value for products count.
Reaction type: Treat input as: a query reaction.
Molecule type: Treat input as a molecule.
Output column type: Output reactions column type (Rxn, Smiles)
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 reaction as SMARTS: Treat string input for reaction as SMARTS

: Reactions generated by the specified reaction pattern and the input molecules

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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:

v5.4

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

Plugin provider: EPAM Systems, Inc.

Plugin version: 2.1.0.v202411221221

On NodePit since: 2024-12-06

Last update: 2024-12-17

KNIME versions: v5.4, 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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