From b920f5aeecf7843fcc699db4a70a9a0f124fa198 Mon Sep 17 00:00:00 2001
From: Gydo van Zundert <gydo.vanzundert@schrodinger.com>
Date: Wed, 2 Mar 2022 15:45:11 -0500
Subject: [PATCH] Add unit test for protonate.py

---
 tests/test_protonate.py | 13 +++++++++++++
 1 file changed, 13 insertions(+)
 create mode 100644 tests/test_protonate.py

diff --git a/tests/test_protonate.py b/tests/test_protonate.py
new file mode 100644
index 0000000..3d06a2a
--- /dev/null
+++ b/tests/test_protonate.py
@@ -0,0 +1,13 @@
+import propka.atom
+import propka.protonate
+
+
+def test_protonate_atom():
+    atom = propka.atom.Atom(
+        "HETATM 4479  V   VO4 A1578     -19.097  16.967   0.500  1.00 17.21           V  "
+    )
+    assert not atom.is_protonated
+    p = propka.protonate.Protonate()
+    p.protonate_atom(atom)
+    assert atom.is_protonated
+    assert atom.number_of_protons_to_add == 6