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.


This is a companion discussion topic for the original entry at https://kni.me/w/m2gI4YIAdQ4YFFqS