RDKit Descriptor Calculation

This node is used for calculating the descriptors for each molecule in the input table. The user has the option to choose which descriptors need to be calculated and the calculated descriptor values for each molecule in the input table are shown in its own column in the output table.

Options

Molecule column: The name of the column in input table containing RDKit molecules.
Available descriptors: The list of descriptors that are available for calculation.

Input Ports

: Table containing RDKit Molecules.

Output Ports

: Table containing calculated descriptor values.

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Workflows

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Installation

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:

v5.9

Plugin provider: Novartis

Plugin version: 5.2.1.v202507231837

On NodePit since: 2025-12-12

Last update: 2026-01-10

Tags: Streamable

KNIME versions: v5.9, v5.8, v5.7, v5.6, v5.5, 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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