Fingerprint Similarity

This node calculates the values of structural similarity of input fingerprints against a given reference fingerprint. It also can take multiple reference fingerprints and aggregate the similarity values.

Supported types: BitVector

The node is based on the Indigo cheminformatics toolkit.

Options

Fingerprints column: The column that contains the fingerprints.
Reference fingerprint column: The column that contains reference fingerprint(s).
New column: Name of the new column that contains similarity values.
Metric: Metric for similarity computation.
Aggregation type: When there are multiple reference fingerprints in the second port, the node can calculate minimum, maximum, or average similarity values, according to this option. If there is only one reference fingerprint, this option has no effect.

Input Ports

: Table containing fingerprints
: Table containing reference fingerprint(s)

Output Ports

: The same as input fingerprints, plus an extra column with similarity values

Popular Predecessors

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Workflows

Developers

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Installation

To use this node in KNIME, install the extension Indigo KNIME integration from the below update site following our NodePit Product and Node Installation Guide:

v5.4

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

Plugin provider: EPAM Systems, Inc.

Plugin version: 2.1.0.v202411221221

On NodePit since: 2024-12-06

Last update: 2024-12-21

KNIME versions: v5.4, 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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