To accurately prepare the children for external programs (i.e., PyMol, ADV docking), the following DW /File/Save Special/SD-File…. optimized options were selected to preserve 2D geometries of conformers when saving *.sdf files: Structure column: Docked Protonation State, SD-file version: Version 3, Atom coordinates: Docking pose, ‫ﬦ‬option checked: checked Cavity & Natural Ligand, Compound name column: ID. These *.sdf files optimally uploaded to PyMol for visualization (using its split_states command ) and/or to PyRx/Obabel-ADV for minimization and *.pdbqt file generation for docking.