Add hashed test again and remove outdated tests.

tests/test_ms2deepscore.py

@@ -1,5 +1,7 @@
 from pathlib import Path
 import numpy as np
+import pytest
+
 from ms2deepscore import MS2DeepScore
 from ms2deepscore.models import load_model
 from tests.create_test_spectra import pesticides_test_spectra
@@ -63,37 +65,12 @@ def test_MS2DeepScore_score_matrix_symmetric():
     assert np.allclose(expected_scores, scores, atol=1e-6), "Expected different scores."
 
 
-# def test_MS2DeepScore_score_matrix_symmetric_wrong_use():
-#     """Test if *.matrix* method gives correct exception."""
-#     spectrums, _, similarity_measure = get_test_ms2_deep_score_instance()
-#     expected_msg = "Expected references to be equal to queries for is_symmetric=True"
-#     with pytest.raises(AssertionError) as msg:
-#         _ = similarity_measure.matrix(spectrums[:4],
-#                                       [spectrums[i] for i in [1,2,3,0]],
-#                                       is_symmetric=True)
-#     assert expected_msg in str(msg), "Expected different exception message"
-#     assert not similarity_measure.multi_inputs
-
-# def get_test_ms2_deep_score_instance_additional_inputs():
-#     """Load data and models for MS2DeepScore unit tests."""
-#     spectrums = load_processed_spectrums()
-#
-#     # Load pretrained model
-#     model_file = TEST_RESOURCES_PATH / "testmodel_additional_input.hdf5"
-#     model = load_model(model_file)
-#
-#     similarity_measure = MS2DeepScore(model)
-#     return spectrums, model, similarity_measure
-
-# def test_MS2DeepScore_score_additional_input_feature():
-#     """Test vector creation."""
-#     spectrums, model, similarity_measure = get_test_ms2_deep_score_instance_additional_inputs()
-#
-#     binned_spectrum0 = model.spectrum_binner.transform([spectrums[0]])[0]
-#     inputs = similarity_measure._create_input_vector(binned_spectrum0)
-#     assert isinstance(inputs, list), "Expected inputs to be list"
-#     assert inputs[0].shape == (1, 543), "Expected different vector shape"
-#     assert inputs[1].shape == (1, model.nr_of_additional_inputs), "Expected different shape for additional_input"
-#     assert isinstance(inputs[0], np.ndarray), "Expected vector to be numpy array"
-#     assert inputs[0][0, 92] == 0.0, "Expected different entries"
-#     assert similarity_measure.multi_inputs
+def test_MS2DeepScore_score_matrix_symmetric_wrong_use():
+    """Test if *.matrix* method gives correct exception."""
+    spectrums, _, similarity_measure = get_test_ms2deepscore_instance()
+    expected_msg = "Expected references to be equal to queries for is_symmetric=True"
+    with pytest.raises(AssertionError) as msg:
+        _ = similarity_measure.matrix(spectrums[:4],
+                                      [spectrums[i] for i in [1,2,3,0]],
+                                      is_symmetric=True)
+    assert expected_msg in str(msg), "Expected different exception message"