generative_glide.py Command Help

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

Usage: $SCHRODINGER/run -FROM glide generative_glide.py <task> [options]

Obtain config_template.yaml:
$SCHRODINGER/run -FROM glide generative_glide.py get_settings [-verbose]

Run workflow: 
$SCHRODINGER/run -FROM glide generative_glide.py full_workflow -config config.yaml -HOST [driverhost-name]
<task> can be one of the following: 
full_workflow, get_settings, train_prior, train_supervised
For more information on a specific task, use -h option with the task name.

Note:
- The config file is required for all tasks except get_settings.
- All workflow related settings should be specified in the config file.

Generative Glide Workflow driver
This script is used to run the Generative Glide workflow.
It handles the parser, task definition, file transfer and similar interaction with the job controller

Copyright Schrodinger Inc, All Rights Reserved.

positional arguments:
  <task>
    full_workflow   Run the full Generative Glide workflow.
                    This includes training the prior, supervised, and generative models,
                    running analysis on the generated molecules, and generating figures.
                    Recommend to specify a driver host in -HOST
                    For help message type full_workflow -h
    get_settings    Download the template config YAML file for setting up the workflow.
    train_prior     Train the prior model. Recommend to specify a GPU host in -HOST
                    For help message type train_prior -h
    train_supervised
                    Train the supervised model. Recommend to specify a GPU host in -HOST
                    For help message type train_supervised -h

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

Job Control Options:
  -HOST <hostname>  Run job remotely on the indicated host entry.
  -D, -DEBUG        Show details of Job Control operation.

Help topics for subcommands are listed below: