add test for vdw preset

chemosim-lab · Oct 24, 2024 · 026a865 · 026a865
1 parent cc3100a
commit 026a865
Showing 1 changed file with 13 additions and 0 deletions.
diff --git a/tests/test_interactions.py b/tests/test_interactions.py
@@ -8,6 +8,7 @@
 from prolif.fingerprint import Fingerprint
 from prolif.interactions import VdWContact
 from prolif.interactions.base import _INTERACTIONS, Interaction, get_mapindex
+from prolif.interactions.constants import VDW_PRESETS
 
 # disable rdkit warnings
 lg = RDLogger.logger()
@@ -183,6 +184,18 @@ def test_vdwcontact_vdwradii_update(self, any_mol, any_other_mol):
         metadata = vdw.detect(any_mol[0], any_other_mol[0])
         assert next(metadata, None) is None
 
+    @pytest.mark.parametrize(
+        ("any_mol", "any_other_mol"),
+        [("benzene", "cation")],
+        indirect=["any_mol", "any_other_mol"],
+    )
+    @pytest.mark.parametrize("preset", ["mdanalysis", "rdkit", "csd"])
+    def test_vdwcontact_preset(self, any_mol, any_other_mol, preset):
+        vdw = VdWContact(preset=preset)
+        metadata = vdw.detect(any_mol[0], any_other_mol[0])
+        assert next(metadata, None) is not None
+        assert vdw.vdwradii == VDW_PRESETS[preset]
+
     @pytest.mark.parametrize(
         ("interaction_qmol", "smiles", "expected"),
         [