Align to Inertial Principal Axes

Manipulator

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

Input Ports

  1. Type: Data
    SDF or Mol table of molecules for processing

Output Ports

  1. Type: Data
    Table with molecules aligned to their Inertial Principal Axes

Extension

This node is part of the extension

Vernalis KNIME Nodes

v1.20.3

Short Link

Drag node into KNIME Analytics Platform