Update unit tests affected by THR charge change

volkamerlab · Jun 28, 2021 · 53b4a82 · 53b4a82
1 parent 31f94ac
commit 53b4a82
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Showing 2 changed files with 9 additions and 7 deletions.
diff --git a/kissim/tests/encoding/test_fingerprint.py b/kissim/tests/encoding/test_fingerprint.py
@@ -102,7 +102,7 @@ def test_from_structure_klifs_id(self, structure_klifs_id, fingerprint):
 
     @pytest.mark.parametrize(
         "structure_klifs_id, values_array_mean",
-        [(109, 4.9905), (12347, 5.1622)],
+        [(109, 4.9885), (12347, 5.1590)],
     )
     def test_values_array(self, structure_klifs_id, values_array_mean):
         """
@@ -111,6 +111,8 @@ def test_values_array(self, structure_klifs_id, values_array_mean):
 
         fingerprint = Fingerprint.from_structure_klifs_id(structure_klifs_id, LOCAL)
         values_array_mean_calculated = np.nanmean(fingerprint.values_array(True, True, True))
+        print(fingerprint.values_array(True, True, True)[:8])
+        print(fingerprint.values_array(True, True, True)[17 * 8 : 18 * 8])
         assert pytest.approx(values_array_mean_calculated, abs=1e-4) == values_array_mean
 
         # Test the different lengths of the final fingerprint based on the selection of

diff --git a/kissim/tests/encoding/test_fingerprint_generator.py b/kissim/tests/encoding/test_fingerprint_generator.py
@@ -30,11 +30,11 @@ class TestFingerprintGenerator:
     @pytest.mark.parametrize(
         "structure_klifs_ids, klifs_session, n_cores, fingerprints_values_array_sum",
         [
-            ([110, 118], REMOTE, 1, 10152.4256),
-            ([110, 118], REMOTE, 2, 10152.4256),
-            ([110, 118], LOCAL, 1, 10152.4256),
-            ([110, 118], LOCAL, 2, 10152.4256),
-            ([110, 118], None, None, 10152.4256),
+            ([110, 118], REMOTE, 1, 10148.4256),
+            ([110, 118], REMOTE, 2, 10148.4256),
+            ([110, 118], LOCAL, 1, 10148.4256),
+            ([110, 118], LOCAL, 2, 10148.4256),
+            ([110, 118], None, None, 10148.4256),
         ],
     )
     def test_from_structure_klifs_id(
@@ -96,7 +96,7 @@ def test_from_structure_klifs_id(
 
     @pytest.mark.parametrize(
         "structure_klifs_ids, normalize, values_array_sum",
-        [([110, 118], False, 10152.4256), ([110, 118], True, 10152.4256)],
+        [([110, 118], False, 10148.4256), ([110, 118], True, 10148.4256)],
     )
     def test_to_from_json(self, structure_klifs_ids, normalize, values_array_sum):
         """