Force Field Conformer Energies

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

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Input table

Output Ports

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Input table with calculated properties appended

Popular Predecessors

Popular Successors

Views

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Workflows

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Links

Developers

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Installation

To use this node in KNIME, install the extension Vernalis KNIME Nodes from the below update site following our NodePit Product and Node Installation Guide:

v5.2

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

Plugin provider: Vernalis Research, UK
Plugin version: 1.36.5.v202312061125
On NodePit since: 2023-12-06
Last update: 2024-04-19
Tags: Streamable
KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7

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