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01_​R-Group_​Decomposition_​embed_​images

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.

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 Embed images forthe R-groups (SVG) Render to images Pick R-groups forvisualization Embed images forthe R-groups (URL) Table Rowto Variable 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 Embed images forthe R-groups (SVG) Render to images Pick R-groups forvisualization Embed images forthe R-groups (URL) Table Rowto Variable

Nodes

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: daria_knime
Created at: 2020-04-16
On NodePit since: 2021-03-15
Last update: 2024-12-21
Created with KNIME version: v4.3.2
Tags: rdkitcheminformaticsr-group

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