Multi-dimensional Scaling

Multi-dimension scaling driver program

utilities/canvasMDS
canvasMDS is used to implement this node.

Options

Column containing binary matrix input: Choose the input column that has the binary matrix input
Use binary matrix input: This option is enabled only if there exists a binary matrix in the input table. If checked, the binary matrix is used as input. Otherwise, the input that is used is the entire input table, which has the molecule names in the first column and numerical data columns that make up a symmetric distance matrix.
Include Molecule: Whether the molecule should be included in the output
Include Input: Whether all columns in the input should be included in the output
Scaling Method: Scaling method. Valid choices are: "covariance", "correlation" and "distanceMatrix".
Number of Dimensions: Number of dimensions to use.

: The input should include a molecule (Maestro or SD) and numerical data columns that make up a symmetric distance matrix or a canvas binary matrix

: The output includes the multi-dimensional scaling information computed plus the input, if specified (i.e., the molecule or all columns)

Std output/error of Multi-dimension Scaling: Std output/error of Multi-dimension Scaling

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

v5.2

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

Plugin provider: Schrödinger

Plugin version: 24.1.135.v202402072122

On NodePit since: 2023-12-06

Last update: 2024-04-25

KNIME versions: 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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