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RDKit Fingerprint Reader

RDKit Nodes for Knime version 4.0.1.v202006261025 by NIBR

This node reads an FPS file with its fingerprint records into a KNIME table. The format of the .fps file is mentioned here: https://jcheminf.springeropen.com/articles/10.1186/1758-2946-5-S1-P36

Options

Input FPS file
The location of the FPS file containing fingerprint records.
Use IDs from file as row IDs (Requires unique IDs!)
Flag to determine, if IDs read from a fingerprint record of the file shall be used as row IDs. This will fail, if the FPS file does not contain unique fingerprint IDs.

Output Ports

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Table containing fingerprints.

Best Friends (Outgoing)

Installation

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

KNIME 4.2
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Developers

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