Update molgan_featurizer.py (86eb315d) · Commits · 钟慕尧 / deepchem

deepchem/feat/molecule_featurizers/molgan_featurizer.py

+8 −8

Original line number	Diff line number	Diff line
		@@ -124,13 +124,12 @@ class MolGanFeaturizer(MolecularFeaturizer):
		if self.kekulize:
		Chem.Kekulize(mol)

		A = np.zeros(
		shape=(self.max_atom_count, self.max_atom_count), dtype=np.float32)
		A = np.zeros(shape=(self.max_atom_count, self.max_atom_count),
		dtype=np.float32)
		bonds = mol.GetBonds()

		begin, end = [b.GetBeginAtomIdx() for b in bonds], [
		b.GetEndAtomIdx() for b in bonds
		]
		begin, end = [b.GetBeginAtomIdx() for b in bonds
		], [b.GetEndAtomIdx() for b in bonds]
		bond_type = [self.bond_encoder[b.GetBondType()] for b in bonds]

		A[begin, end] = bond_type
		@@ -191,8 +190,8 @@ class MolGanFeaturizer(MolecularFeaturizer):

		for start, end in zip(*np.nonzero(edge_labels)):
		if start > end:
		mol.AddBond(
		int(start), int(end), self.bond_decoder[edge_labels[start, end]])
		mol.AddBond(int(start), int(end), self.bond_decoder[edge_labels[start,
		end]])

		if sanitize:
		try:
		@@ -213,7 +212,8 @@ class MolGanFeaturizer(MolecularFeaturizer):

		return mol

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