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Can shape screening be run from the command line on Windows?

Yes. To run programs from the command line, you need to open a Schrodinger Command Prompt window from the Start menu. This window has the Schrödinger environment already set up.

The command to use is shape_screen (as of the 2013-1 release). To run this command, at the prompt type:

shape_screen -shape shape_query -screen source-to-be-screened -JOB jobname -NOCHECKPOINT

In earlier releases, the command to use is phase_shape. To run phase_shape, at the prompt, type:

phase_shape -shape shape_query -screen source-to-be-screened -JOB jobname -NO_CHECKPOINT

To see the usage and a list of options to the application, type the command on its own without any arguments, or with the -h option.

Keywords: Phase, command-line

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