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Merge pharmacophore points

Create pharmacophores from points with x, y, z coordinate, type, alpha and optional direction x,y, z coordinate.

The coordinate columns must be a List of 3 doubles or a DoubleVector of size 3, filed with the x, y, z values.

Options

Pharmacophore identifier: The column containing the pharmacophore identifier
Point coordinate: The column containing the coordinate of the pharmacophore point
Pharmacophore type: The column containing the type of the pharmacophore point
Alpha (*): The column containing the alpha of the pharmacophore point
Direction coordinate (*): The column containing the coordinate of the direction

Input Ports

: Table with the pharmacophore points

Output Ports

: Table with Pharmacophores

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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: 2024-11-13

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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