From 31f94ac2581d1a100cc41fce52ce172b693d5419 Mon Sep 17 00:00:00 2001
From: Unknown <dominique.sydow@posteo.de>
Date: Mon, 28 Jun 2021 13:16:00 +0200
Subject: [PATCH 1/2] Fix SiteAlign definitions for THR (set charge 1 to 0)

---
 kissim/definitions.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/kissim/definitions.py b/kissim/definitions.py
index 4b917682..9c7253b8 100644
--- a/kissim/definitions.py
+++ b/kissim/definitions.py
@@ -61,7 +61,7 @@
         "PHE": [3.0, 0.0, 0.0, 0.0, 1.0, 0.0],
         "PRO": [1.0, 0.0, 0.0, 0.0, 0.0, 1.0],
         "SER": [1.0, 1.0, 1.0, 0.0, 0.0, 0.0],
-        "THR": [1.0, 1.0, 1.0, 1.0, 0.0, 1.0],
+        "THR": [1.0, 1.0, 1.0, 0.0, 0.0, 1.0],
         "TRP": [3.0, 1.0, 0.0, 0.0, 1.0, 0.0],
         "TYR": [3.0, 1.0, 1.0, 0.0, 1.0, 0.0],
         "VAL": [1.0, 0.0, 0.0, 0.0, 0.0, 1.0],

From 53b4a82556af02aaf474f2dac53d5357ea8a69d1 Mon Sep 17 00:00:00 2001
From: Unknown <dominique.sydow@posteo.de>
Date: Mon, 28 Jun 2021 14:16:59 +0200
Subject: [PATCH 2/2] Update unit tests affected by THR charge change

---
 kissim/tests/encoding/test_fingerprint.py           |  4 +++-
 kissim/tests/encoding/test_fingerprint_generator.py | 12 ++++++------
 2 files changed, 9 insertions(+), 7 deletions(-)

diff --git a/kissim/tests/encoding/test_fingerprint.py b/kissim/tests/encoding/test_fingerprint.py
index 5057dae0..2ce728a3 100644
--- 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
index 6317ed34..36c07828 100644
--- 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):
         """