ml_formulations_optimization_driver.py Command Help

Command: $SCHRODINGER/run ml_formulations_gui_dir/ml_formulations_optimization_driver.py

usage: $SCHRODINGER/run ml_formulations_gui_dir/ml_formulations_optimization_driver.py
       [-h] -components COMPONENTS -ml_info ML_INFO -ncomponents NCOMPONENTS
       -ntrials NTRIALS [-early_stop EARLY_STOP] -optim_method OPTIM_METHOD
       [-fixed_group_info_loc FIXED_GROUP_INFO_LOC] [-comp_early_stop]
       [-ga_pop_size GA_POP_SIZE] [-ga_crossover GA_CROSSOVER]
       [-ga_mutation GA_MUTATION] [-TPP TPP] [-HOST <hostname>] [-D]
       [-VIEWNAME <viewname>] [-JOBNAME JOBNAME]

Driver to Train and Predict Formulations using Machine Learning Copyright
Schrodinger, LLC. All rights reserved.

options:
  -h, -help             Show this help message and exit.
  -components COMPONENTS
                        CSV file containing the components and group that they
                        belong to (default: None)
  -ml_info ML_INFO      JSON file containing the machine learning model
                        information (default: None)
  -ncomponents NCOMPONENTS
                        Number of components to select for the formulation
                        (default: None)
  -ntrials NTRIALS      Number of trials to run (default: None)
  -early_stop EARLY_STOP
                        Number of trials to run before early stopping
                        (default: None)
  -optim_method OPTIM_METHOD
                        Optimization method to use (default: None)
  -fixed_group_info_loc FIXED_GROUP_INFO_LOC
                        tar.gz file containing the component definitions for
                        mixtures of mixtures (default: None)
  -comp_early_stop      Enable early stopping for composition search.
                        (default: False)
  -ga_pop_size GA_POP_SIZE
                        Population size for genetic algorithm. (default: None)
  -ga_crossover GA_CROSSOVER
                        Crossover rate for genetic algorithm. (default: None)
  -ga_mutation GA_MUTATION
                        Mutation rate for genetic algorithm. (default: None)
  -TPP TPP              Specify the number of threads to use for parallelizing
                        each subjob that supports threading. (default: 1)

Job Control Options:
  -HOST <hostname>      Run job remotely on the indicated host entry.
                        (default: localhost)
  -D, -DEBUG            Show details of Job Control operation. (default:
                        False)
  -VIEWNAME <viewname>  Specifies viewname used in job filtering in maestro.
                        (default: False)
  -JOBNAME JOBNAME      Provide an explicit name for the job. (default: None)