Solutions
This directory contains 3 workflows.
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. […]
01_R-Group_Decomposition_embed_images
This workflow demonstrates how to perform R-Group Decomposition using the RDKit community extension. The workflow has several steps I. Compute MCS. II. […]
02_Multiparameter_Optimization
Read saved models and generate predictions