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Merged Pharmacophore Creator

The Merged Pharmacophore Creator node generates merged pharmacophore models from given molecules and/or pharmacophores.

Options

Settings

Align flexbily: If checked the node performs a flexible alignment.
Create one pharmacophore per cluster: If checked the node creates one pharmacophore model for each cluster. If the elements of a cluster can not be aligned, the cluster is skipped. Checking this option requires cluster information to be present in all input tables.

Input Ports

: Table containing a list of pharmacophores
: Table containing a list of molecules

Output Ports

: Table containing the newly created merged pharmacophore model(s)

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Developers

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Installation

To use this node in KNIME, install the extension LigandScout Extensions for the KNIME Workbench from the below update site following our NodePit Product and Node Installation Guide:

v5.3

A zipped version of the software site can be downloaded here.

Plugin provider: InteLigand GmbH

Plugin version: 1.9.3

On NodePit since: 2024-07-09

Last update: 2024-12-20

KNIME versions: v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0

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