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Standard Properties

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The Standard Properties node calculates standard properties for the input molecules. This includes the calculation of Rel. TPSA, TPSA [P.Ertl], number of rotatable bonds, acceptors, donors, rings, cLogP, MolWt, heavy atoms, and chiral centers.

Options

Settings

Select Properties
Use the checkboxes to select which properties should be calculated and included in the output table.
(Default: All)

Input Ports

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Table containing the molecule(s)

Output Ports

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Table containing the molecule(s) with standard properties

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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