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$SCHRODINGER/shape_screen or $SCHRODINGER/shape_screen_gpu
- Type: Data Shape query (in Maestro or Sdf Format)
- Type: Data Structures to screen (in Maestro or Sdf Format)
- Type: Data Screening results (in Maestro, Sdf or Text)