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.
Workflow
02_R-Group_Decomposition
Used extensions & nodes
Created with KNIME Analytics Platform version 4.7.7
- Go to item
- Go to item
- Go to item
- Go to item
- Go to item
- Go to item
Legal
By using or downloading the workflow, you agree to our terms and conditions.