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04 R-Group Decomposition - solution

02_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.






Visualize the results of the R-group decomposition. III. Find how many molecules with eachcombination of the two selected R-groups arein the dataset. II. Perform R-Group Decomposition I. Compute MCS 02_R-Group-DecompositionThis is an example workflow to perform R-Group Decomposition. The workflow has several steps. See Description for more details. Alternative way: Using the molecule sketcher instead of table input: Hiliting!get counts0.8core7 R-groupsmoleculesr-groupsR-groupsinput.table0.87 R-groups Molecular Sketcher Pivoting RDKit MCS RDKit From Molecule RDKit R-GroupDecomposition Component Embed images forthe R-groups (SVG) Render to images Pick R-groups forvisualization RDKit R-GroupDecomposition Table Rowto Variable Table Reader RDKit MCS RDKit R-GroupDecomposition Visualize the results of the R-group decomposition. III. Find how many molecules with eachcombination of the two selected R-groups arein the dataset. II. Perform R-Group Decomposition I. Compute MCS 02_R-Group-DecompositionThis is an example workflow to perform R-Group Decomposition. The workflow has several steps. See Description for more details. Alternative way: Using the molecule sketcher instead of table input: Hiliting!get counts0.8core7 R-groupsmoleculesr-groupsR-groupsinput.table0.87 R-groups Molecular Sketcher Pivoting RDKit MCS RDKit From Molecule RDKit R-GroupDecomposition Component Embed images forthe R-groups (SVG) Render to images Pick R-groups forvisualization RDKit R-GroupDecomposition Table Rowto Variable Table Reader RDKit MCS RDKit R-GroupDecomposition

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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: daria_knime
Created at: 2020-04-16
On NodePit since: 2024-02-22
Last update: 2024-04-27
Created with KNIME version: v4.7.5
Tags: RDKitR-Group Decomposition (RGD)ChemoinformaticsMaximum Common Substructure (MCS)SketcherLife SciencesEducation

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