This is an exercise workflow to perform R-Group Decomposition.
To complete the workflow follow the instructions in the annotations.
I. Compute MCS.
II. Perform R-Group Decomposition.
III. Find how many molecules with each combination of the two selected R-groups are in the dataset.
IV. Create a component to visualize the results of the R-group decomposition.
Workflow
02_R-Group_Decomposition
Used extensions & nodes
Created with KNIME Analytics Platform version 4.7.7
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KNIME AG, Zurich, Switzerland
Version 4.6.0
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KNIME AG, Zurich, Switzerland
Versions 4.1.2, 4.3.1, 4.5.1, 4.6.0
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KNIME AG, Zurich, Switzerland
Versions 4.1.2, 4.3.0, 4.6.0
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KNIME AG, Zurich, Switzerland
Version 4.6.0
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KNIME AG, Zurich, Switzerland
Versions 4.1.2, 4.3.1
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KNIME AG, Zurich, Switzerland
Version 4.3.0
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NIBR
Versions 4.0.1, 4.5.0
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