Fixed CI errors (713d99b7) · Commits · 钟慕尧 / deepchem

deepchem/feat/molecule_featurizers/molgan_featurizer.py

+6 −3

Original line number	Diff line number	Diff line
		@@ -2,6 +2,9 @@ import logging
		import numpy as np
		from deepchem.utils.typing import RDKitBond, RDKitMol, List
		from deepchem.feat.base_classes import MolecularFeaturizer
		from deepchem.utils.typing import OneOrMany

		from typing import Optional

		logger = logging.getLogger(__name__)

		@@ -96,7 +99,7 @@ class MolGanFeaturizer(MolecularFeaturizer):
		self.atom_encoder = {l: i for i, l in enumerate(self.atom_labels)}
		self.atom_decoder = {i: l for i, l in enumerate(self.atom_labels)}

		def _featurize(self, mol: RDKitMol) -> GraphMatrix:
		def _featurize(self, mol: RDKitMol) -> Optional[GraphMatrix]:
		"""
		Calculate adjacency matrix and nodes features for RDKitMol.
		It strips any chirality and charges
		@@ -209,7 +212,7 @@ class MolGanFeaturizer(MolecularFeaturizer):

		return mol

		def defeaturize(self, graphs: GraphMatrix,
		def defeaturize(self, graphs: OneOrMany[GraphMatrix],
		log_every_n: int = 1000) -> np.ndarray:
		"""
		Calculates molecules from corresponding GraphMatrix objects.