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01_​R-Group_​Decomposition

Workflow

01_R-Group_Decomposition

This workflow demonstrates how to perform R-Group Decomposition using the RDKit community extension.
The workflow has several steps
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. Visualize the results of the R-group decomposition.

rdkitcheminformaticsr-group
Visualize the results of the R-group decomposition. III. Find how many molecules with each combination of thetwo selected R-groups are in the dataset. II. Perform R-Group Decomposition I. Compute MCS 01_R-Group-DecompositionThis is an example workflow to perform R-Group Decomposition. The workflow has several steps. See Description for more details.Required extensions: RDKit KNIME Integration Hiliting!get countsinput.table0.8core7 R-groupsmoleculesr-groups Pivoting Table Reader RDKit MCS RDKit From Molecule RDKit R-GroupDecomposition Component Table Rowto Variable Embed images forthe R-groups Render to images Pick R-groups forvisualization Visualize the results of the R-group decomposition. III. Find how many molecules with each combination of thetwo selected R-groups are in the dataset. II. Perform R-Group Decomposition I. Compute MCS 01_R-Group-DecompositionThis is an example workflow to perform R-Group Decomposition. The workflow has several steps. See Description for more details.Required extensions: RDKit KNIME Integration Hiliting!get countsinput.table0.8core7 R-groupsmoleculesr-groups Pivoting Table Reader RDKit MCS RDKit From Molecule RDKit R-GroupDecomposition Component Table Rowto Variable Embed images forthe R-groups Render to images Pick R-groups forvisualization

Download

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Nodes

01_​R-Group_​Decomposition consists of the following 41 nodes(s):

Plugins

01_​R-Group_​Decomposition contains nodes provided by the following 8 plugin(s):