yapf (bf46f18f) · Commits · 钟慕尧 / deepchem

deepchem/models/tensorgraph/symmetry_functions.py

+14 −10

Original line number	Diff line number	Diff line
		@@ -21,6 +21,7 @@ from deepchem.metrics import to_one_hot


		class DistanceMatrix(Layer):

		def __init__(self, max_atoms, **kwargs):
		"""
		Parameters
		@@ -51,6 +52,7 @@ class DistanceMatrix(Layer):


		class DistanceCutoff(Layer):

		def __init__(self, max_atoms, cutoff=6 / 0.52917721092, **kwargs):
		"""
		Parameters
		@@ -351,6 +353,7 @@ class AngularSymmetryMod(Layer):


		class BPFeatureMerge(Layer):

		def __init__(self, max_atoms, **kwargs):
		self.max_atoms = max_atoms
		super(BPFeatureMerge, self).__init__(**kwargs)
		@@ -372,6 +375,7 @@ class BPFeatureMerge(Layer):


		class BPGather(Layer):

		def __init__(self, max_atoms, **kwargs):
		self.max_atoms = max_atoms
		super(BPGather, self).__init__(**kwargs)

+18 −18

Original line number	Diff line number	Diff line
		@@ -530,8 +530,8 @@ def test_AtomicDifferentialDense_pickle():
		tg = TensorGraph()
		atom_feature = Feature(shape=(None, max_atoms, atom_features))
		atom_numbers = Feature(shape=(None, max_atoms))
		atomic_differential_dense = AtomicDifferentiatedDense(max_atoms=23, out_channels=5,
		in_layers=[atom_feature, atom_numbers])
		atomic_differential_dense = AtomicDifferentiatedDense(
		max_atoms=23, out_channels=5, in_layers=[atom_feature, atom_numbers])
		tg.add_output(atomic_differential_dense)
		tg.set_loss(atomic_differential_dense)
		tg.build()