Cleanup (f47104bd) · Commits · 钟慕尧 / deepchem

deepchem/models/tensorgraph/models/graph_models.py

+6 −2

Original line number	Diff line number	Diff line
		@@ -42,7 +42,8 @@ class WeaveTensorGraph(TensorGraph):
		Number of units(convolution depths) in corresponding hidden layer
		n_graph_feat: int, optional
		Number of output features for each molecule(graph)

		mode: str
		Either "classification" or "regression" for type of model.
		"""
		self.n_tasks = n_tasks
		self.n_atom_feat = n_atom_feat
		@@ -207,7 +208,8 @@ class DTNNTensorGraph(TensorGraph):
		minimum distance of atom pairs, default = -1 Angstorm
		distance_max: float, optional
		maximum distance of atom pairs, default = 18 Angstorm

		mode: str
		Either "classification" or "regression" for type of model.
		"""
		self.n_tasks = n_tasks
		self.n_embedding = n_embedding
		@@ -354,6 +356,8 @@ class DAGTensorGraph(TensorGraph):
		Number of features for atom in the graph
		n_outputs: int, optional
		Number of features for each molecule
		mode: str
		Either "classification" or "regression" for type of model.
		"""
		self.n_tasks = n_tasks
		self.max_atoms = max_atoms

+2 −1

Original line number	Diff line number	Diff line
		@@ -3,6 +3,7 @@ import threading
		import time

		import networkx as nx
		import collections
		import numpy as np
		import os
		import six
		@@ -249,7 +250,7 @@ class TensorGraph(Model):
		self.build()
		if outputs is None:
		outputs = self.outputs
		elif not isinstance(outputs, list):
		elif not isinstance(outputs, collections.Sequence):
		outputs = [outputs]
		with self._get_tf("Graph").as_default():
		with tf.Session() as sess: