Screens one or more files or a Phase database against a shape query. Each conformer of a given molecule is aligned to the query in various ways, and a similarity is computed based on approximate hard sphere overlapping volumes. The conformer and alignment yielding the highest shape similarity for a given molecule is written to the alignments file <jobname>_align.maegz, with the shape similarity property r_phase_Shape_Sim.
If GPU is selected in the python panel, then it runs shape screening on the GPU. In this case, it screens a shape data file against one or more shape queries.

Backend implementation