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02_​R-Group_​Decomposition

Workflow

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.






RDKitR-Group Decomposition (RGD)ChemoinformaticsMaximum Common Substructure (MCS)SketcherLife SciencesEducation
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. II. Perform R-Group Decomposition I. Draw the core Hiliting!get countsinput.table0.8core7 R-groupsmoleculesr-groupsR-groups Molecular Sketcher Pivoting Table Reader 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 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. II. Perform R-Group Decomposition I. Draw the core Hiliting!get countsinput.table0.8core7 R-groupsmoleculesr-groupsR-groups Molecular Sketcher Pivoting Table Reader 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

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Nodes

02_​R-Group_​Decomposition consists of the following 69 nodes(s):

Plugins

02_​R-Group_​Decomposition contains nodes provided by the following 9 plugin(s):