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Calculate PBF and PMI values

PMIPBF3D
T
Versionv1.0Latest, created on 
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Calculates Plane of Best Fit (PBF) and Principle Moment of Inertia (PMI) (NPR1, NPR2 and ΣNPR) values. The component requires Python with RDKit installed to run. Open view to select the column containing the conformers.

Component details

Input ports
  1. Type: Table
    Input table
    Should contain the conformations
Output ports
  1. Type: Table
    Output table
    Input table + calculated values

Used extensions & nodes

This component does not have nodes, extensions, nested components and related workflows