PMI Calculation (deprecated)

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 [e-mail]

Input ports

1. Type: Table
   Molecules
   Input sdf or mol molecules

Output ports

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