Conformers

Conformational isomerism is a form of isomerism that describes the phenomenon of molecules with the same structural formula having different 3D structure. Conformations are transformed into each other by rotations along rotatable bonds. Different conformations might have different energies and they are very rarely able to be isolated in a laboratory. The Conformer Plugin generates a selected number of conformers or the lowest energy conformer of a molecule.

Options

Force field: Force field used for calculation. By default, Dreiding force field is used.
Energy unit: Giving results in kcal/mol or kJ/mol.
Optimization limit: Set the optimization to loose, normal, strict very strict (in this order increasing calculation times and precisity).
Calculate lowest energy conformer: Calculates and displays only the lowest energy conformer structure. When checking this option, max. number if conformers and diversity limit are disabled.
Maximum numbers of conformers: Limiting the number of calculated structures.
Diversity limit: Conformers within diversity limit will be considered the same and removed.
Timelimit (s): No conformers will be displayed if the calculation is stopped at the time limit (e.g. there are too many conformers to calculate, the operation is cancelled after the given time had elapsed).
Prehydrogenize: if checked, converts all implicit hydrogens to explicit hydrogens without removing them after the calculation. If unchecked, no explicit hydrogens will be added.
Hyperfine: Inserts more itineration steps in the calculations, gives more precision in results but the needed time becomes longer.
Multi-fragment optimization: Multi-fragment optimization with MMFF94.
Structure column: The structure column.

Input Ports

: Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

: Output table that contains conformer structure.

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Installation

To use this node in KNIME, install the extension ChemAxon/Infocom JChem Extensions Feature from the below update site following our NodePit Product and Node Installation Guide:

v5.9

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

Plugin provider: Infocom Corporation

Plugin version: 4.7.0.v250304

On NodePit since: 2025-12-17

Last update: 2026-01-05

Tags: Streamable

KNIME versions: v5.9, v5.8, v5.7, v5.6, v5.5, v5.4, v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0

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