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Align to Inertial Principal Axes

Vernalis PMI-extension for KNIME Workbench version 1.27.0.v202008190633 by Vernalis (R&D), UK

The node moves the centre of mass to the origin and rotates the molecule to align the co-ordinate axes with the inertial principal axes (or inertial reference frame). The first principal axis will be aligned to the x-axis.

This node was developed by Vernalis Research . For feedback and more information, please contact knime@vernalis.com

Options

Select the SDF or MOL column containing the conformers
The input molecule column
Remove input column
Remove the input molecule column from the output table

Input Ports

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SDF or Mol table of molecules for processing

Output Ports

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Table with molecules aligned to their Inertial Principal Axes

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Vernalis KNIME Nodes from the following update site:

KNIME 4.2
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Developers

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