Chiralator

The Chiralator node calculates the chirality for undefined stereo-centers. Each possible combination is stored in a separate output molecule.

Options

Calculate numbers of chiral centers: If checked, the node will also calculate the amount of R, S, and undefined chiral centers for each output molecule. The respective values will be included as additional properties in the output table.
Ignore existing chiral centers: If checked, the node will also elaborate all chirality options for chiral centers that are already defined in the input data.
Naming Strategy: There are two different strategies for naming the output molecules:
Enumerate will append increasing integers to the output molecule names.
Append R/S will append '_R' or '_S' to the output molecule names for each calculated chiral center.

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To use this node in KNIME, install the extension LigandScout Extensions for the KNIME Workbench from the below update site following our NodePit Product and Node Installation Guide:

v5.3

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

Plugin provider: InteLigand GmbH

Plugin version: 1.9.3

On NodePit since: 2024-07-09

Last update: 2024-11-23

KNIME versions: 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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