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SOM

Self-organizing map

Calculates a Self-Organizing Map which can be displayed in LiveDesign as a scatter plot.

[23.3.1]


Column input generic procotol,ClusteringConsider adding some configurationin LiveDesign parametrize model panelMolprint2DLiveDesign Self Organizing maputilities/canvasSOMBits -xdim 10 -ydim 10 -topology rect -cycles 100 -decay linear Check the map.It can be displayed in LiveDesign as a scatter plotwith offset data points with jitter Corporate ID and new LiveReport column(s)Compound structures Canvas fails with some sdf inputUpload asLiveDesign Model StringConfiguration Canvas FingerprintGeneration CredentialsConfiguration ChemistryExternal Tool Scatter Plot GroupBy Joiner Color Appender Color Manager Parsing Column Filter SDF Reader LiveDesign Input Column Rename Column Resorter Molecule-to-MAE Column input generic procotol,ClusteringConsider adding some configurationin LiveDesign parametrize model panelMolprint2DLiveDesign Self Organizing maputilities/canvasSOMBits -xdim 10 -ydim 10 -topology rect -cycles 100 -decay linear Check the map.It can be displayed in LiveDesign as a scatter plotwith offset data points with jitter Corporate ID and new LiveReport column(s)Compound structures Canvas fails with some sdf inputUpload asLiveDesign Model StringConfiguration Canvas FingerprintGeneration CredentialsConfiguration ChemistryExternal Tool Scatter Plot GroupBy Joiner Color Appender Color Manager Parsing Column Filter SDF Reader LiveDesign Input Column Rename Column Resorter Molecule-to-MAE

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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Created by: ehrlich
Created at: 2021-02-04
On NodePit since: 2023-06-02
Last update: 2024-11-18
Created with KNIME version: v4.7.1
Tags: SchrodingerLiveDesign

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