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Stereoisomers

StreamableChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

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

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

Output Ports

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Output table that contains stereoisomer structure.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:

KNIME 4.3

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