RDKit Canon SMILES

Generates RDKit canonical SMILES for an input RDKit Mol column and appends it to the table.

Options

RDKit Mol column: The input column with RDKit Molecules.
New column name: The name of the new column, which will contain the canonical SMILES.
Remove source column: Set to true to remove the specified source column from the result table.

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To use this node in KNIME, install the extension RDKit Nodes Tests Feature from the below update site following our NodePit Product and Node Installation Guide:

v5.2

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

Plugin provider: Novartis

Plugin version: 4.9.1.v202312060020

On NodePit since: 2023-12-06

Last update: 2024-04-24

Tags: Streamable

KNIME versions: 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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