NodePMI Calculation

Manipulator

This node calculates the Principle Moments of Inertia (PMIs) for a molecule, and the normalised ratios (nPMIs) I1/I3 and I2/I3, which are widely used in the "PMI plot" to describe molecular shape.

For further information on the PMI plot see:

  1. Wolfgang H. B. Sauer and Matthias K. Schwarz " Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity ", J. Chem. Inf. Comput. Sci. 2003, 43 , 987-1003 DOI: 10.1021/ci025599w

This node was developed by Vernalis Research . For feedback and more information, please contact knime@vernalis.com

Input Ports

  1. Port Type: Data
    Input sdf or mol molecules

Output Ports

  1. Port Type: Data
    The input port with PMIs and/or nPMIs calculated