Molecular Properties

Create new columns holding molecular properties, computed for each structure. The computations are based on the CDK toolkit and include logP, molecular weight, number of aromatic bonds, and many others.

Options

Column Selection: Select the column containing the molecular structure.
Properties: Move the available properties into the INCLUDE (right) list.

Input Ports

: Table containing molecular structure based on which the properties should be calculated.

Output Ports

: As input but with additional columns (one for each calculated property).

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Installation

To use this node in KNIME, install the extension KNIME-CDK 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: KNIME GmbH, Konstanz and EMBL-EBI, Cambridge

Plugin version: 1.5.700.v202407101048

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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