1. Input Data Preparation Steps with Python Script Using RDKit I downloaded 2,083 starting structures from the MOLDB website and applied the Weber filter, which restricts the number of rotatable bonds to a maximum of 10 and limits the topological polar surface area to below 140 Å². This filtering reduced the number of drug molecules to 1,642. I ran our qfLowerLevel.x application to optimize the geometries, ensuring valid quantities in all SDF files (though this step was not strictly necessary for the subsequent steps). I filtered out one additional structure due to an SDF issue, resulting in 1,641 drug molecules as the starting inputs for this project.