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Multi-dimensional Scaling

Schrödinger Nodes for Suite2018-1 version 0.0.1.7B27VcMf4_L7A58S5A8G55JS by Schrödinger

Multi-dimension scaling driver program

Backend implementation

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.

Input Ports

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

Output Ports

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

Views

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

Update Site

To use this node in KNIME, install Schrödinger Nodes for Suite2018-1 from the following update site:

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