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Force Field Conformer Energies

StreamableVernalis PMI-extension for KNIME Workbench version 1.30.2.v202105111932 by Vernalis (R&D), UK

This node calculates Force Fields

The properties are:

  • MMFF94 Energy - The MMFF94 energy of the conformer
  • MMFF94S Energy - The MMFF94S energy of the conformer
  • UFF Energy - The UFF energy of the conformer

This node was developed by Vernalis Research. For feedback and more information, please contact knime@vernalis.com

Options

Molecule column
Select the input column

Calculated Properties

Force Fields
Select at least 1 property to calculate (see above for details)
Select All
Selects all properties
Clear
Deselects all properties, and selects only the 1st property in the list

Input Ports

Icon
Input table

Output Ports

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Input table with calculated properties appended

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

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

KNIME 4.3

A zipped version of the software site can be downloaded here.

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Developers

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