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Align to Inertial Principal Axes
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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

Node details

Input ports
  1. Type: Table
    Molecules
    SDF or Mol table of molecules for processing
Output ports
  1. Type: Table
    Aligned Molecules
    Table with molecules aligned to their Inertial Principal Axes

Extension

The Align to Inertial Principal Axes node is part of this extension:

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