This workflow demonstrates how to perform R-Group Decomposition using the RDKit community extension and the enumeration of the library using the Python and the RDKit integrations. 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. Bonus: Enumerate missing compounds using the python script and the RDKit nodes. Make sure to define the python environment in the File > Preferences. For more details on installation of rdkit inside your python/conda environment please see https://www.rdkit.org/docs/Install.html
Used extensions & nodes
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