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Duplicate Remover

Calculates an Extended Connectivity Fingerprint for each input molecule and only keeps the first representative for each set of molecules with the same fingerprint.

Input Ports

: Table containing molecules with duplicates to remove

Output Ports

: Molecule table without duplicates
: Table containing all duplicates along with an additional column specifying which row from the input table was included for a specific set of duplicates.

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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: 2024-12-13

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

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