chore: linting and formatting

PDBeurope · Aug 29, 2024 · 4028774 · 4028774
1 parent cf5fe74
commit 4028774
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Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/CITATION.cff b/CITATION.cff
@@ -50,4 +50,4 @@ preferred-citation:
   month: 12
   title: "PDBe CCDUtils: an RDKit-based toolkit for handling and analysing small molecules in the Protein Data Bank"
   volume: 15
-  year: 2023
+  year: 2023
diff --git a/pdbeccdutils/computations/parity_method.py b/pdbeccdutils/computations/parity_method.py
@@ -93,8 +93,8 @@ def compare_molecules(template, query, thresh=0.01, exact_match=False):
     template_copy = Chem.RWMol(template)
     query_copy = Chem.RWMol(query)
 
-    #changing bondtype from DATIVE to ZERO as the SMARTS with DATIVE bondtype were missing
-    # substructures using GetSubstructMatches (e.g. HEM) 
+    # changing bondtype from DATIVE to ZERO as the SMARTS with DATIVE bondtype were missing
+    # substructures using GetSubstructMatches (e.g. HEM)
     # refer rdkit github issue https://github.com/rdkit/rdkit/issues/7280
     mol_tools.change_bonds_type(template_copy, BondType.DATIVE, BondType.ZERO)
     mol_tools.change_bonds_type(query_copy, BondType.DATIVE, BondType.ZERO)

diff --git a/pdbeccdutils/tests/test_parity.py b/pdbeccdutils/tests/test_parity.py
@@ -18,7 +18,7 @@ class TestParity:
             ("000", "000", 1.00),
             ("SAC", "GOL", 0.50),
             ("MAN", "GLC", 1.00),
-            ("HEM", "HEM", 1.00)
+            ("HEM", "HEM", 1.00),
         ],
     )
     def test_parity_method(id_1, id_2, score):