Add tests for top_k_tanimoto_scores

Author: niekdejonge

tests/test_benchmarking/test_top_k_tanimoto_scores.py

@@ -0,0 +1,24 @@
+import numpy as np
+import pytest
+from ms2query.benchmarking.TopKTanimotoScores import TopKTanimotoScores
+from tests.helper_functions import make_test_fingerprints
+
+
+def test_methods_top_k_tanimoto_scores():
+    scores = np.array([[1.0, 0.8], [0.9, 0.7], [0.8, 0.8]])
+    inchikeys_in_top_2 = np.array([["A", "B"], ["B", "C"], ["C", "A"]])
+    inchikeys = np.array(["A", "B", "C"])
+    top_scores = TopKTanimotoScores(scores, inchikeys_in_top_2, inchikeys)
+
+    assert top_scores.select_top_k_inchikeys_and_scores("A") == {"A": 1.0, "B": 0.8}
+
+    assert top_scores.select_top_k_inchikeys("A") == ["A", "B"]
+
+    assert top_scores.select_average_score("A") == pytest.approx(0.9)
+
+    assert top_scores.get_all_average_tanimoto_scores() == {"A": 0.9, "B": 0.8, "C": 0.8}
+
+
+def test_calculate_from_fingerprints():
+    fingerprints = make_test_fingerprints(20)
+    TopKTanimotoScores.calculate_from_fingerprints(fingerprints, fingerprints, 10)