RDKit Fingerprint Reader

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 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.

Input Ports

This node has no input ports

Output Ports

: Table containing fingerprints.

Popular Predecessors

Table Row to Variable Loop Start100 %

Popular Successors

Views

This node has no views

Workflows

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Developers

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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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