:recycle: refactor function name (5870f9a1) · Commits · 钟慕尧 / deepchem

deepchem/feat/molecule_featurizers/mol_graph_conv_featurizer.py

+6 −5

Original line number	Diff line number	Diff line
		@@ -13,7 +13,8 @@ from deepchem.utils.graph_conv_utils import get_atom_type_one_hot, \
		get_bond_stereo_one_hot


		def construct_atom_feature(atom: RDKitAtom, h_bond_infos: List[Tuple[int, str]],
		def _construct_atom_feature(atom: RDKitAtom,
		h_bond_infos: List[Tuple[int, str]],
		sssr: List[Sequence]) -> List[float]:
		"""Construct an atom feature from a RDKit atom object.

		@@ -49,7 +50,7 @@ def construct_atom_feature(atom: RDKitAtom, h_bond_infos: List[Tuple[int, str]],
		ring_size + hybridization + acceptor_donor + aromatic + degree + total_num


		def construct_bond_feature(bond: RDKitBond) -> List[float]:
		def _construct_bond_feature(bond: RDKitBond) -> List[float]:
		"""Construct a bond feature from a RDKit bond object.

		Parameters
		@@ -166,7 +167,7 @@ class MolGraphConvFeaturizer(MolecularFeaturizer):
		# construct atom (node) feature
		atom_features = np.array(
		[
		construct_atom_feature(atom, h_bond_infos, sssr)
		_construct_atom_feature(atom, h_bond_infos, sssr)
		for atom in mol.GetAtoms()
		],
		dtype=np.float,
		@@ -179,7 +180,7 @@ class MolGraphConvFeaturizer(MolecularFeaturizer):
		start, end = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx()
		src += [start, end]
		dist += [end, start]
		bond_features += 2 * [construct_bond_feature(bond)]
		bond_features += 2 * [_construct_bond_feature(bond)]

		if self.add_self_loop:
		num_atoms = mol.GetNumAtoms()