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Pharmacophore from molecule

KNIME nodes to read/write pharmacophore files and align them version 1.0.4.v201909241614 by Netherlands eScience Center

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

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install 3D-e-Chem KNIME nodes from the following update site:

KNIME 4.1
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Developers

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