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02a_​R-Group_​Decomposition with Enumeration

Workflow

02a_R-Group_Decomposition Bonus material

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 Bonus Content: enumerating missing compounds Hiliting!get countsinput.table0.8core7 R-groupsmoleculesr-groupsR-groupsCreate at most 100K possiblesidechain combosSplit out moleculeswe've already seenJust for the demoUniquify on SMILES 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 Column Filter Python Script (1⇒1)(deprecated) RDKit Canon SMILES Reference RowSplitter Enumerate molecules fromcore and sidechains Pick random subset Add core asworkflow variable DuplicateRow Filter 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 Bonus Content: enumerating missing compounds Hiliting!get countsinput.table0.8core7 R-groupsmoleculesr-groupsR-groupsCreate at most 100K possiblesidechain combosSplit out moleculeswe've already seenJust for the demoUniquify on SMILES 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 Column Filter Python Script (1⇒1)(deprecated) RDKit Canon SMILES Reference RowSplitter Enumerate molecules fromcore and sidechains Pick random subset Add core asworkflow variable DuplicateRow Filter Table Rowto Variable

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Nodes

02a_​R-Group_​Decomposition with Enumeration consists of the following 83 nodes(s):

Plugins

02a_​R-Group_​Decomposition with Enumeration contains nodes provided by the following 10 plugin(s):