BindFlow

from bindflow.runners import calculate

ligands = [
    'path/to/ligand1.mol',
    'path/to/ligand2.mol'
    'path/to/ligand3.mol'
]

global_config = {
    'cluster': {
        'options': {
            'calculation': {
                'partition': 'deflt',
                'time': '2-00:00:00',
                'gpus': 1,
                'memb': '5G'
            }
        }
    }
}

calculate(
    calculation_type='fep',
    protein='path/to/protein.pdb',
    ligands=ligands,
    global_config=global_config)