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Duplicate Remover

LigandScout Extensions for the KNIME Workbench version 1.8.0 by InteLigand GmbH

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.

Best Friends (Incoming)

Best Friends (Outgoing)


To use this node in KNIME, install LigandScout Extensions for the KNIME Workbench from the following update site:


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