local changes (62c7db5a) · Commits · 钟慕尧 / deepchem

deepchem/models/tensorflow_models/tests/test_vina_model.py

+8 −8

Original line number	Diff line number	Diff line
		@@ -15,13 +15,13 @@ import tensorflow as tf
		import deepchem as dc
		import numpy as np
		from tensorflow.python.framework import test_util
		from deepchem.models.tf_new_models.vina_model import VinaModel
		from deepchem.models.tf_new_models.vina_model import get_cells
		from deepchem.models.tf_new_models.vina_model import put_atoms_in_cells
		from deepchem.models.tf_new_models.vina_model import compute_neighbor_cells
		from deepchem.models.tf_new_models.vina_model import compute_closest_neighbors
		from deepchem.models.tf_new_models.vina_model import get_cells_for_atoms
		from deepchem.models.tf_new_models.vina_model import compute_neighbor_list
		from deepchem.models.tensorflow_models.vina_model import VinaModel
		from deepchem.models.tensorflow_models.vina_model import get_cells
		from deepchem.models.tensorflow_models.vina_model import put_atoms_in_cells
		from deepchem.models.tensorflow_models.vina_model import compute_neighbor_cells
		from deepchem.models.tensorflow_models.vina_model import compute_closest_neighbors
		from deepchem.models.tensorflow_models.vina_model import get_cells_for_atoms
		from deepchem.models.tensorflow_models.vina_model import compute_neighbor_list
		import deepchem.utils.rdkit_util as rdkit_util
		from deepchem.utils.save import load_sdf_files
		from deepchem.utils import pad_array

+5 −11

Original line number	Diff line number	Diff line
		@@ -129,9 +129,7 @@ class WeaveTensorGraph(TensorGraph):
		predict=False,
		deterministic=True,
		pad_batches=True):
		""" TensorGraph style implementation
		similar to deepchem.models.tf_new_models.graph_topology.AlternateWeaveTopology.batch_to_feed_dict
		"""
		"""TensorGraph style implementation """
		for epoch in range(epochs):
		if not predict:
		print('Starting epoch %i' % epoch)
		@@ -286,9 +284,7 @@ class DTNNTensorGraph(TensorGraph):
		predict=False,
		deterministic=True,
		pad_batches=True):
		""" TensorGraph style implementation
		similar to deepchem.models.tf_new_models.graph_topology.DTNNGraphTopology.batch_to_feed_dict
		"""
		"""TensorGraph style implementation"""
		for epoch in range(epochs):
		if not predict:
		print('Starting epoch %i' % epoch)
		@@ -450,9 +446,7 @@ class DAGTensorGraph(TensorGraph):
		predict=False,
		deterministic=True,
		pad_batches=True):
		""" TensorGraph style implementation
		similar to deepchem.models.tf_new_models.graph_topology.DAGGraphTopology.batch_to_feed_dict
		"""
		"""TensorGraph style implementation"""
		for epoch in range(epochs):
		if not predict:
		print('Starting epoch %i' % epoch)
		@@ -702,8 +696,8 @@ class GraphConvTensorGraph(TensorGraph):
		self.deg_adjs)
		batch_norm1 = BatchNorm(in_layers=[gc1])
		in_layer = GraphPool(
		in_layers=[batch_norm1, self.degree_slice, self.membership
		] + self.deg_adjs)
		in_layers=[batch_norm1, self.degree_slice, self.membership] +
		self.deg_adjs)
		dense = Dense(
		out_channels=self.dense_layer_size,
		activation_fn=tf.nn.relu,