Merge branch 'main' into dev-lena-benchmarks

SEDenmarkLab · Oct 15, 2024 · 6a69a52 · 6a69a52
2 parents da11b37 + 01e5a32
commit 6a69a52
Showing 1 changed file with 7 additions and 0 deletions.
diff --git a/molli/chem/bond.py b/molli/chem/bond.py
@@ -477,6 +477,13 @@ def get_mol2_type(self) -> str:
 
             case BondType.NotConnected:
                 return MOL2_BOND_TYPE_MAP.inverse[BondType.NotConnected]
+
+            #Mol2 Format Doesn't Recognize Multi-Attachment Bonds Natively
+            case BondType.Ligand:
+                return MOL2_BOND_TYPE_MAP.inverse[BondType.Unknown]
+
+            case _:
+                return MOL2_BOND_TYPE_MAP.inverse[BondType.Unknown]
 
 
 class Connectivity(Promolecule):