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RDKit Descriptor Calculation

StreamableRDKit Nodes for Knime version 3.8.0.v201906261723 by NIBR

This node is used for calculating the descriptors for each molecule in the input table. The user has the option to choose which descriptors need to be calculated and the calculated descriptor values for each molecule in the input table are shown in its own column in the output table.

Options

Molecule column
The name of the column in input table containing RDKit molecules.
Available descriptors
The list of descriptors that are available for calculation.

Input Ports

Table containing RDKit Molecules.

Output Ports

Table containing calculated descriptor values.

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install RDKit KNIME JUnit Test from the following update site:

KNIME 4.0
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Developers

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