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"""
Tests for the predict.py module
"""
import sys
import pathlib
sys.path.insert(0, str(pathlib.Path(__file__).resolve().parents[1]))
from predict import predict, Tox21RandomClassifier
class TestTox21RandomClassifier:
def test_init(self):
classifier = Tox21RandomClassifier()
assert len(classifier.target_names) == 12
expected_targets = [
"NR-AR", "NR-AR-LBD", "NR-AhR", "NR-Aromatase",
"NR-ER", "NR-ER-LBD", "NR-PPAR-gamma",
"SR-ARE", "SR-ATAD5", "SR-HSE", "SR-MMP", "SR-p53"
]
assert classifier.target_names == expected_targets
def test_predict_single_smiles(self):
classifier = Tox21RandomClassifier()
smiles_list = ["CCO"]
result = classifier.predict(smiles_list)
assert "CCO" in result
assert len(result["CCO"]) == 12
for target in classifier.target_names:
assert target in result["CCO"]
assert 0 <= result["CCO"][target] <= 1
def test_predict_multiple_smiles(self):
classifier = Tox21RandomClassifier()
smiles_list = ["CCO", "CCN", "CCC"]
result = classifier.predict(smiles_list)
assert len(result) == 3
for smiles in smiles_list:
assert smiles in result
assert len(result[smiles]) == 12
for target in classifier.target_names:
assert target in result[smiles]
assert 0 <= result[smiles][target] <= 1
def test_predict_empty_list(self):
classifier = Tox21RandomClassifier()
result = classifier.predict([])
assert result == {}
class TestPredictFunction:
def test_predict_function(self):
smiles_list = ["CCO", "CCN"]
result = predict(smiles_list)
assert len(result) == 2
for smiles in smiles_list:
assert smiles in result
assert len(result[smiles]) == 12
def test_predict_function_empty(self):
result = predict([])
assert result == {}
#---------------------------------------------------------------------------------------
# Debugging
if __name__ == "__main__":
test = TestTox21RandomClassifier()
test.test_predict_multiple_smiles() |