coredesign.py Command Help

Command: $SCHRODINGER/run -FROM scisol autodesigner/coredesign.py

usage: coredesign.py [-h] [--dry-run] [--filter-compounds-path INPUT_FILE]
                     [-HOST <hostname>] [-JOBNAME JOBNAME]
                     config

Script to run the CoreDesign workflow under job control.

Example::
$SCHRODINGER/run -FROM scisol autodesigner/coredesign.py conf.yaml -HOST driver -SUBHOST compute:512

positional arguments:
  config                configuration file name

options:
  -h, --help            show this help message and exit
  --dry-run             Validate only
  --filter-compounds-path INPUT_FILE
                        Run filter-only mode on the given input file (.smi or
                        .mae/.maegz)

Job Control Options:
  -HOST <hostname>      Run job remotely on the indicated host entry.
  -JOBNAME JOBNAME      Provide an explicit name for the job.