RDKit Generate Coords

Generates coordinates (2D or 3D) for an input RDKit Mol column.

Options

RDKit Mol column: The column containing molecules to be processed.
New column name: Name of the new column in the output table.
Remove source column: Toggles removal of the input RDKit Mol column in the output table.
Dimension: Define whether 2D or 3D coordinates will be generated. 2D coordinates are useful for displaying molecules in tables.
Template Smarts: If provided and 2D coordinates are being generated, the coordinates will be generated so that the piece of each molecule that corresponds to the template will be drawn in the same way.

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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:

v5.3

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

Plugin provider: Novartis

Plugin version: 5.0.0.v202407311957

On NodePit since: 2024-09-28

Last update: 2024-11-20

Tags: Streamable

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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