library_analysis.py Command Help

Command: $SCHRODINGER/run library_analysis.py

usage: library_analysis.py [-h] [-simple2D | -filter]
                           [-config [<yaml_config_file>]]
                           [-batch_size [BATCH_SIZE]] [-HOST <hostname>]
                           [-JOBNAME JOBNAME]
                           input_source outfile

Run the Library Analysis workflow. The workflow can be ran using a CSV file
as input.

With a CSV, the input source should be a CSV file with a SMILES field
for profiling and a profiled CSV for filtering. Output will be a profiled
or filtered CSV file respectively.

    An example YAML for filtering:

    PropertyFilterProfiledMol:
      property_ranges:
        MW: [300, 350]
        Class: ["Druglike", "Leadlike"]

positional arguments:
  input_source          Where to source smiles from. The input source must
                        contain a SMILES field. Can be a CSV file.
  outfile               Output profiled CSV file

options:
  -h, --help            show this help message and exit
  -simple2D             Calculate only the 2D properties
  -filter               Perform a filtering workflow for a profiled CSV based
                        on criteria defined in the config file
  -config [<yaml_config_file>]
                        Configuration file
  -batch_size [BATCH_SIZE]
                        Specify a batch size for the current job. This will be
                        overridden if a config YAML file is specified

Job Control Options:
  -HOST <hostname>      Run job remotely on the indicated host entry.
  -JOBNAME JOBNAME      Provide an explicit name for the job.