def test_protein_init_raises_when_protein_file_ambiguous(tmp_path):
dummy_protein_files = (tmp_path / 'first_protein_file.pdb',
tmp_path / 'second_protein_file.pdb')
for file in dummy_protein_files:
file.write_text('dummy')
with pytest.raises(ValueError):
proteins.Protein('test_name', tmp_path)
def test_protein_init_raises_when_pocket_center_is_not_coordinates(tmp_path):
dummy_protein_file = tmp_path / 'protein_file.pdb'
dummy_protein_file.write_text('dummy')
metadata_file = tmp_path / 'metadata.json'
metadata_file.write_text('{"pocket_center": ["f"]}')
with pytest.raises(ValueError):
proteins.Protein('test_name', tmp_path)
def test_protein_init_raises_when_pocket_center_has_invalid_length(tmp_path):
dummy_protein_file = tmp_path / 'protein_file.pdb'
dummy_protein_file.write_text('dummy')
metadata_file = tmp_path / 'metadata.json'
metadata_file.write_text('{"pocket_center": [0.0, 0.0]}')
with pytest.raises(ValueError):
proteins.Protein('test_name', tmp_path)
def test_protein_init_raises_when_metadata_has_no_pocket_center(tmp_path):
dummy_protein_file = tmp_path / 'protein_file.pdb'
dummy_protein_file.write_text('dummy')
metadata_file = tmp_path / 'metadata.json'
metadata_file.write_text('{}')
with pytest.raises(ValueError):
proteins.Protein('test_name', tmp_path)
def test_protein_init_happy_path(tmp_path):
dummy_protein_file = tmp_path / 'protein_file.pdb'
dummy_protein_file.write_text('dummy')
metadata_file = tmp_path / 'metadata.json'
metadata_file.write_text('{"pocket_center": [0.0, 0.0, 0.0]}')
uut = proteins.Protein('test_name', tmp_path)
assert uut.name == 'test_name'
assert uut.directory == tmp_path
assert uut.pocket_center == [0.0, 0.0, 0.0]
def mock_valid_protein(tmp_path):
dummy_protein_file = tmp_path / 'protein_file.pdb'
dummy_protein_file.write_text('dummy')
metadata_file = tmp_path / 'metadata.json'
datasets_dir = tmp_path / 'datasets'
datasets_dir.mkdir()
dummy_dataset = datasets_dir / 'dummy.csv'
dummy_dataset.write_text(
textwrap.dedent('''\
SMILES,DOCKING_SCORE,A,B,()
C,-2.3,1.0,1.0,1.0
'''))
metadata_file.write_text('''
{
"pocket_center": [0.0, 0.0, 0.0],
"datasets": {
"dummy": {
"path": "datasets/dummy.csv"
}
}
}
''')
return proteins.Protein('mocked_protein', tmp_path)
def test_protein_init_raises_if_metadata_file_does_not_exist(tmp_path):
dummy_protein_file = tmp_path / 'protein_file.pdb'
dummy_protein_file.write_text('dummy')
with pytest.raises(ValueError):
proteins.Protein('test_name', tmp_path)
def test_protein_init_raises_if_directory_does_not_exist():
with pytest.raises(ValueError):
proteins.Protein('test_name', '/no/such/directory')
def test_protein_init_raises_when_no_protein_files(tmp_path):
with pytest.raises(ValueError):
proteins.Protein('test_name', tmp_path)