0 ×

Align to Inertial Principal Axes

Vernalis PMI-extension for KNIME Workbench version 1.30.2.v202105111932 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


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

SDF or Mol table of molecules for processing

Output Ports

Table with molecules aligned to their Inertial Principal Axes

Best Friends (Incoming)

Best Friends (Outgoing)


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


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

You don't know what to do with this link? Read our NodePit Product and Node Installation Guide that explains you in detail how to install nodes to your KNIME Analytics Platform.

Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform. Browse NodePit from within KNIME, install nodes with just one click and share your workflows with NodePit Space.


You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.