Stereoisomers

The Stereoisomer Generator Plugin is able to enumerate all possible stereoisomers of a given compound. The plugin can handle both tetrahedral- and double-bond-type stereo centers.

Options

Generate

tetrahedral stereo isomers: only the R/S isomers are generated.
double bond stereo isomers: only E/Z isomers are generated.
both: both R/S and E/Z isomers are generated.

Generate all stereoisomers

All isomers are generated.

Generate maximum

Sets an upper limit for the number of generated isomers. This option gets enabled if not all isomers are generated.

Protect tetrahedral stereo centers

If checked, stereocenters already pre-set are not included in the stereoisomer generation.

Protect double bond stereo

If checked, all double bonds with pre-set stereo information remain intact.

Filter invalid 3D structures

Sterically restricted isomers are discarded.

Display in 3D

Results are displayed in a 3D viewer. By default the results are shown in a 2D panel, one for each generated isomer. This option is enabled only if 3D filtering is enabled.

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 stereoisomer structure.

Views

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Workflows

Developers

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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:

v5.2

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

Plugin provider: Infocom Corporation

Plugin version: 4.7.0.v240101

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

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