3D WHIM

Creates new columns holding the calculated WHIM molecular properties computed for each fully configured 3D structure. The computations are based on the CDK toolkit. For unconnected molecules, only the largest fragment is used by the descriptor.

Options

Molecule column
Select the column containing the molecular structure.
Weightings
Possible weighting schemes used for the properties calculations.

Input Ports

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Table containing molecular structures.

Output Ports

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As input but with additional columns (one for each weighting scheme 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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