Volume descriptors, such as VCAVITY, can be computed through two different methods. In the first method, algebraic triangulation and the alpha method to compute a surface encompassing all atoms of the probe ensemble using PyVista 32 (Figure ). Proximal (proxVCAVITY) and distal (distVCAVITY) volume can be computed by defining a radius for spherical intersection with the ensemble and computing the space taken up by separate portions of the cavity (Figure ). This first method was implemented for speed of descriptor calculation, as assessment of the probe ensembles proved to be the fastest (Table ).