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Molecular Properties

KNIME CDK Integration version 1.5.700.v201906121445 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge

Create new columns holding molecular properties, computed for each structure. The computations are based on the CDK toolkit and include logP, molecular weight, number of aromatic bonds, and many others.

Options

Column Selection
Select the column containing the molecular structure.
Properties
Move the available properties into the INCLUDE (right) list.

Input Ports

Table containing molecular structure based on which the properties should be calculated.

Output Ports

As input but with additional columns (one for each calculated property).

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install KNIME CDK Integration from the following update site:

KNIME 4.0
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