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 [e-mail]

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