From 0f19c975fec7798d30d604388ed567b03069cc84 Mon Sep 17 00:00:00 2001 From: Mrunali Manjrekar Date: Thu, 11 Sep 2025 17:52:17 -0400 Subject: [PATCH] Cover errors in fragmentation.py --- src/ms_pred/magma/fragmentation.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/ms_pred/magma/fragmentation.py b/src/ms_pred/magma/fragmentation.py index 5ded9070..3f251f59 100644 --- a/src/ms_pred/magma/fragmentation.py +++ b/src/ms_pred/magma/fragmentation.py @@ -49,7 +49,7 @@ def __init__( self.smiles = mol_str self.mol = Chem.MolFromSmiles(self.smiles) if self.mol is None: - return + raise RuntimeError(f"Invalid molecule encountered. SMILES: {self.smiles}") self.inchi = Chem.MolToInchi(self.mol) if not mol_str_canonicalized: self.mol = common.canonical_mol_from_inchi(self.inchi) @@ -60,7 +60,7 @@ def __init__( self.inchi = mol_str self.mol = common.canonical_mol_from_inchi(self.inchi) # inchi must be canonicalized if self.mol is None: - return + raise RuntimeError(f"Invalid molecule encountered. InChI: {self.inchi}") self.smiles = Chem.MolToSmiles(self.mol) self.mol = Chem.MolFromSmiles(self.smiles) # always use canonical smiles for mols else: