From 3fffd9c07f138c4d02cdb2012f57120c6f3b0705 Mon Sep 17 00:00:00 2001 From: Filip Skogh Date: Thu, 23 May 2024 18:45:53 +0200 Subject: [PATCH] fix: linter --- .../conditional_generation/regression_transformer/utils.py | 6 +++--- src/gt4sd/frameworks/gflownet/ml/models/mxmnet.py | 4 ++-- src/gt4sd/properties/scores/core.py | 2 +- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/gt4sd/algorithms/conditional_generation/regression_transformer/utils.py b/src/gt4sd/algorithms/conditional_generation/regression_transformer/utils.py index 60dc497a9..d02766366 100644 --- a/src/gt4sd/algorithms/conditional_generation/regression_transformer/utils.py +++ b/src/gt4sd/algorithms/conditional_generation/regression_transformer/utils.py @@ -67,7 +67,7 @@ def filter_stubbed( seed = Chem.MolFromSmiles(target) # type: ignore - seed_atoms = len(list(seed.GetAtoms())) + seed_atoms = len(list(seed.GetAtoms())) # type: ignore seed_bonds = seed.GetNumBonds() # type: ignore smis: List[str] = [] @@ -77,8 +77,8 @@ def filter_stubbed( continue try: mol = Chem.MolFromSmiles(smi) # type: ignore - num_atoms = len(list(mol.GetAtoms())) - num_bonds = mol.GetNumBonds() + num_atoms = len(list(mol.GetAtoms())) # type: ignore + num_bonds = mol.GetNumBonds() # type: ignore if num_atoms > (threshold * seed_atoms) and num_bonds > ( threshold * seed_bonds diff --git a/src/gt4sd/frameworks/gflownet/ml/models/mxmnet.py b/src/gt4sd/frameworks/gflownet/ml/models/mxmnet.py index fadc8b660..0813b4e29 100644 --- a/src/gt4sd/frameworks/gflownet/ml/models/mxmnet.py +++ b/src/gt4sd/frameworks/gflownet/ml/models/mxmnet.py @@ -873,8 +873,8 @@ def rdkit_conformation(mol, n=5, addHs=False): confs = AllChem.EmbedMultipleConfs(mol, numConfs=n, params=params) minc, aminc = 1000, 0 for i in range(len(confs)): - mp = AllChem.MMFFGetMoleculeProperties(mol, mmffVariant="MMFF94s") - ff = AllChem.MMFFGetMoleculeForceField(mol, mp, confId=i) + mp = AllChem.MMFFGetMoleculeProperties(mol, mmffVariant="MMFF94s") # type: ignore + ff = AllChem.MMFFGetMoleculeForceField(mol, mp, confId=i) # type: ignore if ff is None: continue e = ff.CalcEnergy() diff --git a/src/gt4sd/properties/scores/core.py b/src/gt4sd/properties/scores/core.py index bc0b6cd5d..af7f5a68a 100644 --- a/src/gt4sd/properties/scores/core.py +++ b/src/gt4sd/properties/scores/core.py @@ -326,7 +326,7 @@ def score(self, smiles: str) -> float: A score for the given SMILES """ scoring_function = SMARTSScoringFunction(self.target_smile, self.inverse) - return scoring_function.score_mol(Chem.MolFromSmiles(smiles)) + return scoring_function.score_mol(Chem.MolFromSmiles(smiles)) # type: ignore class QEDScorer(TargetValueScorer):