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.


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).
if checked, converts all implicit hydrogens to explicit hydrogens without removing them after the calculation. If unchecked, no explicit hydrogens will be added.
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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