Package schrodinger :: Package application :: Package pldb :: Package packages :: Package pldbclient :: Module livedesign_pldb_lib
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Module livedesign_pldb_lib


Run initialize and check_status in task engine directory.
Need api_client.py and convert_pse.py; modify paths to these scripts
in this file as needed.

Include STATE_FILE and all files referenced by STATE_FILE
Example format of STATE_FILE:
    [
        {"input_files": {"receptor_pse": "2.pse", "ligand_pse": "1.pse"},
        "output_files": {"receptor_pse": "pldb_out_1_receptor_pse.pse",
                       "ligand_pse": "pldb_out_1_ligand_pse.pse"}
        "complex": {"complex_id": 20,
                  "status": [finished|failed|running],
                  "structure_uri": "/api/v1/structures/1"}},

        {"input_files": {"receptor_pse": "2.pse", "ligand_pse": "3.pse"},
        "output_files": {"receptor_pse": "pldb_out_2_receptor_pse.pse",
                       "ligand_pse": "pldb_out_2_ligand_pse.pse"}
        "complex": {"complex_id": 5,
                  "status": [finished|failed|running],
                  "structure_uri": '/api/v1/structures/2'}}
    ]

Functions [hide private]
 
initialize()
 
upload_complex_dict(api_client, complex_dict)
 
check_status()
 
check_download_complex_dict(api_client, complex_dict)
 
make_pse_filename(pldb_id, file_type)
 
execute_pymol_script(pymol_script_name, args)
 
_locate_pymol()
Variables [hide private]
  CONVERT_SCRIPT = os.path.join(os.path.dirname(pldbclient.__fil...
  STATE_FILE = 'pldb-state.json'
  LIG_REC_PIPELINE = 'ligand_receptor_pipeline'
Variables Details [hide private]

CONVERT_SCRIPT

Value:
os.path.join(os.path.dirname(pldbclient.__file__), 'convert_pse.py')