Users can submit an API (Application Programming Interface) job using 'curl' commands or PYTHON scripts as below.

• pdb file (pdb_file) or pdb code (pdb_accession): provide a PDB structure through a file or PDB accession code
• ligand ID: provide a 3-letter ligand ID
• mutation information: provide a list of mutations via string or file

1. 'curl' commands

# Submitting a job using PDB file and Mutation list
curl https://biosig.lab.uq.edu.au/mmcsm_lig/api/prediction_api -X POST -i -F pdb_file=@/home/ubuntu/3cl0.pdb -F ligand_id=G39 -F mutations=AY347A,AF132K,AD151A -F smiles="C(=O)(O)[C@@H]1C[C@@H]([C@@H](NC(=O)C)[C@@H](C1)OC(CC)CC)N"

# Submitting a job using PDB ID and Mutation list
curl https://biosig.lab.uq.edu.au/mmcsm_lig/api/prediction_api -X POST -i -F pdb_accession=3CL0 -F ligand_id=G39 -F mutations=AY347A,AF132K,AD151A -F smiles="C(=O)(O)[C@@H]1C[C@@H]([C@@H](NC(=O)C)[C@@H](C1)OC(CC)CC)N"

# Submitting a job using PDB file and Mutation file
curl https://biosig.lab.uq.edu.au/mmcsm_lig/api/prediction_api -X POST -i -F pdb_file=@/home/ubuntu/3cl0.pdb -F ligand_id=G39 -F mutation_file=@input_mutations.txt -F smiles="C(=O)(O)[C@@H]1C[C@@H]([C@@H](NC(=O)C)[C@@H](C1)OC(CC)CC)N"

# Retrieving a result with JOB ID
curl https://biosig.lab.uq.edu.au/mmcsm_lig/api/prediction_api -X GET -F job_id=XXXX
                

2. running PYTHON scripts

# Submitting a job using PDB file and Mutation file
python post.py --pdb_file 3cl0.pdb --mutation_file input_mutations.txt --ligand_id G39 --smiles "C(=O)(O)[C@@H]1C[C@@H]([C@@H](NC(=O)C)[C@@H](C1)OC(CC)CC)N"

# Submitting a job using PDB ID and Mutation List
python post.py --pdb_accession 3CL0 --mutations AF132K,AD151A --ligand_id G39 --smiles "C(=O)(O)[C@@H]1C[C@@H]([C@@H](NC(=O)C)[C@@H](C1)OC(CC)CC)N"

# Retrieving a result with JOB ID
python get.py --job_id XXXX