Using the RDKit function EmbedMultipleMolecules command, a conformer ensemble template is first generated for the free probe using the MMFF forcefield. This represents the accessibility of space to the probe unhindered by a catalyst structure (Scheme 1). This template is then fit into the pocket of interest aligned to a defined binding axis vector, and conformers are saved or rejected based on Van der Waals overlap with the structure. The orientation of the probe template is rotated about the binding axis stochastically, and the fitting and assessing process is repeated for a user-defined number of steps. The saved conformers from each fitting iteration are compiled into a single ensemble and returned as an object or optionally saved to an SDF file for later analysis.