shape_screen_gpu Command Help

Command: $SCHRODINGER/shape_screen_gpu

usage: $SCHRODINGER/shape_screen_gpu [-h] <task> ...

Runs Shape screening on the GPU. To run Shape screening on the CPU, use
$SCHRODINGER/shape_screen.

Screens a Shape data file (.bin) against one or more Shape queries. Each
conformer of a given molecule is aligned to the query in various ways, and a
similarity score is computed based on approximate hard sphere overlapping
volumes. If ligand structures are included in the Shape data file, the conformer
and alignment yielding the highest Shape similarity for a given molecule are
written to the alignments file <jobname>-out.maegz, with the Shape similarity
property r_phase_Shape_Sim. If ligand structures are not included in the Shape
data file, ligand hit titles and max similarities are written to
<jobname>-out.csv.

Similarity scoring and shape assignment are controlled by the options used to
create the Shape data file provided as input. The defaults are to treat each
ligand as a set of Phase pharmacophore spheres, and to count overlap only
between spheres of the same type.

For specific help with each task, see $SCHRODINGER/shape_screen_gpu <task> -h

Copyright Schrodinger LLC, All Rights Reserved.

positional arguments:
  <task>
    generate  Generate Shape data files (.bin) used for Shape screening.
    run       Screen queries against Shape data files on the GPU.
    merge     Merge multiple Shape data files to a single file.
    split     Split Shape data file into several parts.

options:
  -h, --help  show this help message and exit

Help topics for subcommands are listed below:

• shape_screen_gpu generate
• shape_screen_gpu run
• shape_screen_gpu merge
• shape_screen_gpu split