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Fingerprint Calculator

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

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

Options

Settings

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)

Input Ports

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Table containing the molecule(s)

Output Ports

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Table containing the molecule(s) with calculated fingerprints

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

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

KNIME 4.3

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Developers

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