Pharmacophore/Molecule Alignment

The Pharmacophore/Molecular Alignement node aligns pharmacophore models and/or molecules (pharmacophore-based alignment).

Options

Settings

Align flexibly
Performs a flexible alignment.
(Default: disabled)
Interrupt if unalignable
Stops the execution if there are non-alignable elements.
(Default: disabled)

Input Ports

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Table containing the pharmacophores for the alignment
Icon
Table containing the molecules for the alignment

Output Ports

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Table containing the aligned output pharmacophores
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Table containing the aligned output molecules
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Table containing the pharmacophores which could not be aligned
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Table containing the molecules which could not be aligned

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Links

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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:

v5.2

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

Plugin provider: InteLigand GmbH
Plugin version: 1.9.3
On NodePit since: 2023-12-06
Last update: 2024-04-25
KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0

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