Fingerprint Calculator

The Fingerprint Calculator node generates an Extended Connectivity Fingerprint (ECFP) for each input molecule.

Options

Number of fingerprint bits: Sets the maximum number of fingerprint bits.
(Default: 512)
Number of iterations: Sets the number of performed fragment code generation iterations.
(Default: 4)

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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: 2024-11-23

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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