From 3458d181bedc4dbe0f6c575938f94e00a1041590 Mon Sep 17 00:00:00 2001 From: "Genheden, Samuel" Date: Fri, 12 Jan 2024 08:52:33 +0100 Subject: [PATCH] Add mising type hints --- rxnutils/chem/utils.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rxnutils/chem/utils.py b/rxnutils/chem/utils.py index f60fb7f..257fb14 100644 --- a/rxnutils/chem/utils.py +++ b/rxnutils/chem/utils.py @@ -337,7 +337,7 @@ def has_atom_mapping( def remove_atom_mapping( - smiles: str, is_smarts: bool = False, sanitize: bool = True, canonical=True + smiles: str, is_smarts: bool = False, sanitize: bool = True, canonical: bool = True ) -> str: """ Returns a molecule without atom mapping @@ -585,7 +585,7 @@ def split_smiles_from_reaction(smiles: str) -> List[str]: return components -def reaction_centres(rxn) -> Tuple[List[int], ...]: +def reaction_centres(rxn: AllChem.ChemicalReaction) -> Tuple[List[int], ...]: """ Return reaction centre atoms, provided that the bonding partners actually change when comparing the environment in the reactant and the product