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.

Popular Predecessors

Popular Successors

Views

This node has no views

Workflows

No workflows found

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.

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: 2024-11-18

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

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!