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3D WHIM

KNIME CDK Integration version 1.5.700.v201907251211 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge

Creates new columns holding the calculated WHIM molecular properties computed for each fully configured 3D structure. The computations are based on the CDK toolkit. For unconnected molecules, only the largest fragment is used by the descriptor.

Options

Molecule column
Select the column containing the molecular structure.
Weightings
Possible weighting schemes used for the properties calculations.

Input Ports

Table containing molecular structures.

Output Ports

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

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

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

KNIME 4.1
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Developers

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