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Pharmacophore from molecule

Generate pharmacophore from molecule by mapping atoms to pharmacophore points. The generate pharmacophore will not contain the alpha and normal information.

Options

Molecule column: Column with molecules in SDF/Mol format
Pharmacophore type 2 element mapping: Mapping of each pharmacophore type to an element.

Input Ports

: Table with the molecules

Output Ports

: Table with Molecule as pharmacophore as extra column

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Installation

To use this node in KNIME, install the extension 3D-e-Chem KNIME nodes 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: Netherlands eScience Center

Plugin version: 1.0.5.v202311211458

On NodePit since: 2023-12-06

Last update: 2024-12-18

KNIME versions: v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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