don't max out substructure matches at 1000

forlilab · Dec 8, 2024 · 6314793 · 6314793
1 parent 06f61eb
commit 6314793
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/meeko/molsetup.py b/meeko/molsetup.py
@@ -1783,7 +1783,8 @@ def find_pattern(self, smarts: str):
         The substruct matches in the RDKit Mol for the given SMARTS.
         """
         p = Chem.MolFromSmarts(smarts)
-        return self.mol.GetSubstructMatches(p)
+        nr_atoms = self.mol.GetNumAtoms()
+        return self.mol.GetSubstructMatches(p, maxMatches=nr_atoms)
 
     def get_mol_name(self):
         """