Stereoisomers

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.

Views

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Workflows

• Evotec_Covalent_Processing_forGoldKNIME Hub
• Evotec_StructureBasedVirtualScreening_CalibrationKNIME Hub
• Lean_SBVScalibration_forJCAMD_EmbedDataKNIME Hub

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Developers