Align to Inertial Principal Axes

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

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Further Links

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