mcs_docking_workflow.py Command Help

Command: $SCHRODINGER/run -FROM glide mcs_docking_workflow.py

usage: $SCHRODINGER/run mcs_docking_workflow.py <input_file>

Structure-Based ligand alignment workflow powered by core-constrained docking.
The core is defined using the maximum common substructure (MCS) algorithm. The
workflow supports the use of multiple reference ligands with the reference with
the largest MCS-core guiding the alignment.

Jobs may be run in parallel, with one ligand per subjob, when the input file
specifies STATIC mode. STANDARD mode always run serially because each ligand may
use the pose from a previously docked ligand as a reference.

positional arguments:
  input_file            Input file containing workflow settings

options:
  -v, -version          Show the program's version and exit.
  -h, -help             Show this help message and exit.

Job Control Options:
  -HOST <hostname>[:<n>]
                        Run job remotely on the indicated host entry with up
                        to <n> simultaneous subjobs. If <n> is not specified,
                        the default number of processors from the host entry
                        is used if submitting to a queueing system, or a
                        single processor for a host entry without a queue
                        (localhost).