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PMI Calculation

Vernalis PMI-extension for KNIME Workbench version 1.20.5.v201908130849 by Vernalis (R&D), UK

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

Input sdf or mol molecules

Output Ports

The input port with PMIs and/or nPMIs calculated

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Vernalis KNIME Nodes from the following update site:

KNIME 4.0
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Developers

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