optoelectronics_al_driver.py Command Help

Command: $SCHRODINGER/run optoelectronics_al_gui_dir/optoelectronics_al_driver.py

usage: $SCHRODINGER/run optoelectronics_al_gui_dir/optoelectronics_al_driver.py
       [-h] [-init_size INIT_SIZE] [-per_iter_size PER_ITER_SIZE]
       [-property PROPERTY [PROPERTY ...]]
       [-autoqsar_model [PROPNAME=MODELFILE ...]]
       [-sigmoid SIGMOID [SIGMOID ...]] [-weight WEIGHT [WEIGHT ...]]
       [-save_failures] [-seed SEED] [-iterations ITERATIONS]
       [-max_size MAX_SIZE] [-mpo_decay MPO_DECAY]
       (-settings SETTINGS | -model MODEL)
       [-descriptors_file DESCRIPTORS_FILE] [-HOST <hostname>]
       input_file

Optoelectronics active learning driver. Copyright Schrodinger, LLC. All rights
reserved.

positional arguments:
  input_file            Input file.

options:
  -h, -help             Show this help message and exit.
  -init_size INIT_SIZE  Initial training set size. (default: 50)
  -per_iter_size PER_ITER_SIZE
                        Number of compounds to add to training set in each
                        iteration. (default: 50)
  -property PROPERTY [PROPERTY ...]
                        Properties to use. (default: None)
  -autoqsar_model [PROPNAME=MODELFILE ...]
                        AutoQSAR model for a property: propname=modelfile.qzip
                        (default: None)
  -sigmoid SIGMOID [SIGMOID ...]
                        Type of sigmoid for each property. (default: None)
  -weight WEIGHT [WEIGHT ...]
                        Weight of the sigmoid. (default: None)
  -save_failures        Save Jaguar input/output files for failed jobs.
                        (default: False)
  -seed SEED            Seed for random number generator. (default: 1234)
  -settings SETTINGS    Path to a file that contains a optoelectronics
                        settings. (default: None)
  -model MODEL          Path to a file that contains an ensemble model.
                        (default: None)
  -descriptors_file DESCRIPTORS_FILE
                        Path to a file that contains descriptors. (default:
                        None)

Stopping criteria:
  -iterations ITERATIONS
                        Number of iterations to run. (default: None)
  -max_size MAX_SIZE    Maximum number of compounds in the training set.
                        (default: None)
  -mpo_decay MPO_DECAY  Maximum decay of the average calculated MPO score.
                        (default: None)

Job Control Options:
  -HOST <hostname>      Run job remotely on the indicated host entry.
                        (default: localhost)