Additionally, we applied the workflow to a new set of 10 molecules, achieving a 90% accuracy rate in predicting C-H activation sites. We also explored the tool's capability to predict regioselectivity in C-H activation with various directing groups, not limited to ortho-directing groups. By identifying potential reaction site-directing group pairs using an approach based on MMFF energies instead of simple SMARTS patterns, we illustrated the workflow's effectiveness with a case study from existing literature, accurately predicting the reaction site in a meta-directing C-H activation scenario.