RDKit Fingerprint Writer

This Node Is Deprecated — This version of the node has been replaced with a new and improved version. The old version is kept for backwards-compatibility, but for all new workflows we suggest to use the version linked below.

This node writes an FPS file using fingerprints from DenseBitVector cells of an input table. If the file exists already it will not be overridden by default. The format of the FPS file is mentioned here: https://jcheminf.springeropen.com/articles/10.1186/1758-2946-5-S1-P36

Options

Output file: The location of the output file where the FPS file will be created.
Overwrite if file exists: Set this to true to allow KNIME to override an existing file.
Fingerprint column: The input column containing fingerprints (DenseBitVector cells).
Id column: The input column containing IDs that shall be written as second column into the FPS file. It is possible to use Row IDs.

Input Ports

: Table containing the fingerprints.

Output Ports

This node has no output ports

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Installation

To use this node in KNIME, install the extension RDKit Nodes Tests Feature 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: Novartis

Plugin version: 5.0.0.v202407311957

On NodePit since: 2024-09-28

Last update: 2024-11-21

Tags: Deprecated

KNIME versions: v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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