fixup! Support metal coordination as bond type

biotite-dev · Aug 29, 2024 · 6e61017 · 6e61017
1 parent eed6b48
commit 6e61017
Showing 1 changed file with 7 additions and 3 deletions.
diff --git a/src/biotite/structure/bonds.pyx b/src/biotite/structure/bonds.pyx
@@ -457,9 +457,13 @@ class BondList(Copyable):
         0 1 SINGLE
         1 2 DOUBLE
         """
-        bonds = self._bonds
-        difference = BondType.AROMATIC_SINGLE - BondType.SINGLE
-        bonds[bonds[:, 2] >= BondType.AROMATIC_SINGLE, 2] -= difference
+        bond_types = self._bonds[:,2]
+        for aromatic_type, non_aromatic_type in [
+            (BondType.AROMATIC_SINGLE, BondType.SINGLE),
+            (BondType.AROMATIC_DOUBLE, BondType.DOUBLE),
+            (BondType.AROMATIC_TRIPLE, BondType.TRIPLE)
+        ]:
+            bond_types[bond_types == aromatic_type] = non_aromatic_type
 
     def remove_bond_order(self):
         """