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Chiralator

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

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

Options

Settings

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.

Input Ports

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Table containing the input molecule(s)

Output Ports

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Table containing the molecule(s) with opportune chirality

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install LigandScout Extensions for the KNIME Workbench from the following update site:

KNIME 4.3

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Developers

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