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:
- 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
- Type: Data Input sdf or mol molecules
- Type: Data The input port with PMIs and/or nPMIs calculated