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'}}
]
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upload_complex_dict(api_client,
complex_dict) |
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check_download_complex_dict(api_client,
complex_dict) |
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make_pse_filename(pldb_id,
file_type) |
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execute_pymol_script(pymol_script_name,
args) |
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CONVERT_SCRIPT = os.path.join(os.path.dirname(pldbclient.__fil...
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STATE_FILE = 'pldb-state.json'
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LIG_REC_PIPELINE = 'ligand_receptor_pipeline'
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CONVERT_SCRIPT
- Value:
os.path.join(os.path.dirname(pldbclient.__file__), 'convert_pse.py')
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