rbss.py Command Help

Command: $SCHRODINGER/run rbss.py

usage: rbss.py [-h] [-L <filename>] [-HOST <hostname>] [-WAIT]
               [-JOBNAME JOBNAME]
               <input> <yaml_config_file> <outputname>

RBSS standalone script:
1. Read in a site shape description from a JSON file or generate from a receptor file;
2. Run RBSS search in the shape.bin defined in the configuration file;
3. Filter the hits and align the hits to the reference.

Copyright Schrodinger, LLC. All rights reserved.

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

Positional arguments:
  <input>               Input structure or site JSON file name.
  <yaml_config_file>    Configuration file for database location, search
                        parameters and filtering keywords
  <outputname>          base name for output CSV and aligned structure file
  -L <filename>, --ligand-file <filename>
                        Ligand structure file. If not specified, ligand is
                        assumed to be a molecule in the structure from the
                        input file.

Job Control Options:
  -HOST <hostname>      Run job remotely on the indicated host entry.
  -WAIT                 Do not return a prompt until the job completes.
  -JOBNAME JOBNAME      Provide an explicit name for the job.