PMI Calculation

This Node Is Deprecated — This node is kept for backwards-compatibility, but the usage in new workflows is no longer recommended. The documentation below might contain more information.
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

Options

Principle Moments of Inertia (PMI; I1, I2, I3)
Report the actual Principle Moments of Inertia (PMIs)
Normalised PMIs (I1 / I3, I2 / I3)
Report the 'normalised' PMI ratios

Input Ports

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Input sdf or mol molecules

Output Ports

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The input port with PMIs and/or nPMIs calculated

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