From 1934a90a8f46f21fbb749026cec8ef7fb17e3bb4 Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Thu, 25 Jan 2024 18:26:05 +0000 Subject: [PATCH] reformatted code with black --- MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py index ecaca3b203..9763d9305b 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py @@ -2460,7 +2460,7 @@ def add_chemical_entity(self, chemical_entity: _ChemicalEntity) -> None: # add the atoms to the rdkit molecule, ghost atoms are # never added to the rdkit molecule object - atm_num = ATOMS_DATABASE[at.symbol]['atomic_number'] + atm_num = ATOMS_DATABASE[at.symbol]["atomic_number"] rdkit_atm = Chem.Atom(atm_num) # makes sure that rdkit doesn't add extra hydrogens @@ -2512,7 +2512,8 @@ def get_substructure_matches(self, smarts: list[str]): substruct_set = set() for smart in smarts: matches = self.rdkit_mol.GetSubstructMatches( - Chem.MolFromSmarts(smart), maxMatches=1000000) + Chem.MolFromSmarts(smart), maxMatches=1000000 + ) for match in matches: substruct_set.update(match) return substruct_set