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:
- 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
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