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Similarity Viewer

Displays similarity matrix as a heat map. Also allows the sorting with a "query" molecule.

Options

Structures column: The column in the input table which contains chemical structures.
Distance/Similarity matrix: The column which contains the matrix (as calculated with "Distance Matrix Calculate" node from KnimeLabs).
Distance matrix: Select this option if the matrix selected above is a distance matrix. Otherwise a similarity matrix is assumed (default).

Input Ports

: A data table with at least one column which contains chemical structures and at least one column which contains a distance or similarity matrix as calculated with "Distance Matrix Calculate" node from KnimeLabs

Output Ports

This node has no output ports

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Views

Heat Map: A heat map view of the matrix
Similarity to target: Allows you to sort the input data using a "query" structure. That is, displays the most (dis)similar structures to the "query" on top.

Workflows

Developers

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Installation

To use this node in KNIME, install the extension Erlwood Knime Open Source Cheminformatics from the below update site following our NodePit Product and Node Installation Guide:

v4.2

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

Plugin provider: Erlwood

Plugin version: 4.0.0.qualifier

On NodePit since: 2020-07-13

Last update: 2024-04-18

KNIME versions: From v3.6 to v4.2

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