reinvent_driver.py Command Help

Command: $SCHRODINGER/run reinvent_gui_dir/reinvent_driver.py

usage: $SCHRODINGER/run reinvent_gui_dir/reinvent_driver.py
       [-h] -mode {train_prior,prepare_agent,generation}
       [-vocab_csv VOCAB_CSV] [-epochs EPOCHS] [-batch_size BATCH_SIZE]
       [-agent_dir AGENT_DIR] [-model_config MODEL_CONFIG]
       [-config_agent CONFIG_AGENT] [-agent_name AGENT_NAME]
       [-n_steps N_STEPS] [-n_compounds N_COMPOUNDS] [-calculate_scores]
       [-HOST <hostname>] [-D] [-VIEWNAME <viewname>] [-JOBNAME JOBNAME]

Driver to run REINVENT workflows Copyright Schrodinger, LLC. All rights
reserved.

options:
  -h, -help             Show this help message and exit.
  -mode {train_prior,prepare_agent,generation}
                        Use train_prior to train a prior model from scratch,
                        prepare_agent to prepare an agent using a trained
                        prior, and generation to run generation (default:
                        None)
  -vocab_csv VOCAB_CSV  Path to vocabulary CSV file (default: None)
  -epochs EPOCHS        Number of training epochs (default: 6)
  -batch_size BATCH_SIZE
                        Training batch size (default: 128)
  -agent_dir AGENT_DIR  Path to agent directory (default: None)
  -model_config MODEL_CONFIG
                        Path to model configuration JSON file (default: None)
  -config_agent CONFIG_AGENT
                        Path to agent configuration YAML file (default: None)
  -agent_name AGENT_NAME
                        Name of the agent (default: None)
  -n_steps N_STEPS      Number of optimization steps (default: None)
  -n_compounds N_COMPOUNDS
                        Number of compounds to generate (default: None)
  -calculate_scores     Calculate scores for generated compounds (default:
                        False)

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)