changes (5151acad) · Commits · 钟慕尧 / deepchem

deepchem/data/data_loader.py

+0 −3

Original line number	Diff line number	Diff line
		@@ -543,9 +543,6 @@ class JsonLoader(DataLoader):

		"""

		if not isinstance(input_files, list):
		input_files = [input_files]

		def shard_generator():
		"""Yield X, y, w, and ids for shards."""
		for shard_num, shard in enumerate(

+3 −3

Original line number	Diff line number	Diff line
		@@ -888,7 +888,7 @@ class NumpyDataset(Dataset):
		for i in order:
		yield (self._X[i], self._y[i], self._w[i], self._ids[i])

		class TorchDataset(torch.utils.data.IterableDataset):
		class TorchDataset(torch.utils.data.IterableDataset): # type: ignore

		def __iter__(self):
		return iterate()
		@@ -1415,7 +1415,7 @@ class DiskDataset(Dataset):
		for i in range(X.shape[0]):
		yield (X[i], y[i], w[i], ids[i])

		class TorchDataset(torch.utils.data.IterableDataset):
		class TorchDataset(torch.utils.data.IterableDataset): # type: ignore

		def __iter__(self):
		return iterate()
		@@ -2174,7 +2174,7 @@ class ImageDataset(Dataset):
		yield (get_image(self._X, i), get_image(self._y, i), self._w[i],
		self._ids[i])

		class TorchDataset(torch.utils.data.IterableDataset):
		class TorchDataset(torch.utils.data.IterableDataset): # type: ignore

		def __iter__(self):
		return iterate()

+4 −12

Original line number	Diff line number	Diff line
		@@ -265,10 +265,6 @@ class StructureFeaturizer(Featurizer):

		"""

		# Special case handling of single crystal structure
		if not isinstance(structures, Iterable):
		structures = [structures]
		else:
		# Convert iterables to list
		structures = list(structures)

		@@ -336,10 +332,6 @@ class CompositionFeaturizer(Featurizer):

		"""

		# Special case handling of single crystal composition
		if not isinstance(compositions, Iterable):
		compositions = [compositions]
		else:
		# Convert iterables to list
		compositions = list(compositions)

+2 −2

Original line number	Diff line number	Diff line
		@@ -50,7 +50,7 @@ class ElementPropertyFingerprint(CompositionFeaturizer):

		self.data_source = data_source

		def _featurize(self, composition: "pymatgen.Composition"):
		def _featurize(self, composition: "pymatgen.Composition"): # type: ignore
		"""
		Calculate chemical fingerprint from crystal composition.

		@@ -124,7 +124,7 @@ class SineCoulombMatrix(StructureFeaturizer):
		self.max_atoms = int(max_atoms)
		self.flatten = flatten

		def _featurize(self, struct: "pymatgen.Structure"):
		def _featurize(self, struct: "pymatgen.Structure"): # type: ignore
		"""
		Calculate sine Coulomb matrix from pymatgen structure.