def test_atomic_number_non_default_max_atoms_preprocessor(mol): preprocessor = AtomicNumberPreprocessor(max_atoms=5) ret_atom_array = preprocessor.get_input_features(mol) expect_atom_array = numpy.array([6, 7, 6, 8], dtype=numpy.int32) numpy.testing.assert_array_equal(ret_atom_array, expect_atom_array) preprocessor = AtomicNumberPreprocessor(max_atoms=3) with pytest.raises(MolFeatureExtractionError): preprocessor.get_input_features(mol)
def test_atomic_number_non_default_max_atoms_preprocessor(mol): preprocessor = AtomicNumberPreprocessor(max_atoms=5) ret_atom_array = preprocessor.get_input_features(mol) expect_atom_array = numpy.array([6, 7, 6, 8], dtype=numpy.int32) numpy.testing.assert_array_equal(ret_atom_array, expect_atom_array) preprocessor = AtomicNumberPreprocessor(max_atoms=3) with pytest.raises(MolFeatureExtractionError): preprocessor.get_input_features(mol)
def test_atomic_number_preprocessor(mol): preprocessor = AtomicNumberPreprocessor(max_atoms=5, out_size=10) ret_atom_array = preprocessor.get_input_features(mol) expect_atom_array = numpy.array([6, 7, 6, 8, 0, 0, 0, 0, 0, 0], dtype=numpy.int32) numpy.testing.assert_array_equal(ret_atom_array, expect_atom_array)
def test_atomic_number_default_preprocessor(mol): preprocessor = AtomicNumberPreprocessor() ret_atom_array = preprocessor.get_input_features(mol) expect_atom_array = numpy.array([6, 7, 6, 8], dtype=numpy.int32) numpy.testing.assert_array_equal(ret_atom_array, expect_atom_array)