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RDKit Fingerprint Writer

RDKit Nodes for Knime version 4.2.0.v202103031419 by NIBR

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

Icon
Table containing the fingerprints.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install RDKit KNIME integration from the following update site:

KNIME 4.3

A zipped version of the software site can be downloaded here.

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Developers

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