:bug: fix bug (e27b788f) · Commits · 钟慕尧 / deepchem

deepchem/utils/molecule_graph.py

+1 −1

Original line number	Original line	Diff line number	Diff line
	@@ -96,7 +96,7 @@ class MoleculeGraphData(object):
	from torch_geometric.data import Data		from torch_geometric.data import Data
	except ModuleNotFoundError:		except ModuleNotFoundError:
	raise ValueError(		raise ValueError(
	"This class requires Pytorch and PyTorch Geometric to be installed.")		"This class requires PyTorch Geometric to be installed.")

	return Data(		return Data(
	x=torch.from_numpy(self.node_features),		x=torch.from_numpy(self.node_features),

+6 −0

Original line number	Original line	Diff line number	Diff line
	@@ -18,3 +18,9 @@ These classes document the data classes for graph convolutions. We plan to simpl

	.. autoclass:: deepchem.feat.mol_graphs.WeaveMol		.. autoclass:: deepchem.feat.mol_graphs.WeaveMol
	:members:		:members:

			.. autoclass:: deepchem.utils.molecule_graph.MoleculeGraphData
			:members:

			.. autoclass:: deepchem.utils.molecule_graph.BatchMoleculeGraphData
			:members:

+5 −0

Original line number	Original line	Diff line number	Diff line
	@@ -70,6 +70,10 @@ DeepChem has a number of "soft" requirements.
	\| \| \| \|		\| \| \| \|
	\| \| \| \|		\| \| \| \|
	+--------------------------------+---------------+---------------------------------------------------+		+--------------------------------+---------------+---------------------------------------------------+
			\| `PyTorch Geometric`_ \| Not Testing \| :code:`dc.utils.molecule_graph` \|
			\| \| \| \|
			\| \| \| \|
			+--------------------------------+---------------+---------------------------------------------------+
	\| `RDKit`_ \| 2020.03.4 \| Many modules \|		\| `RDKit`_ \| 2020.03.4 \| Many modules \|
	\| \| \| (we recommend you to instal) \|		\| \| \| (we recommend you to instal) \|
	\| \| \| \|		\| \| \| \|
	@@ -108,6 +112,7 @@ DeepChem has a number of "soft" requirements.
	.. _`pyGPGO`: https://pygpgo.readthedocs.io/en/latest/		.. _`pyGPGO`: https://pygpgo.readthedocs.io/en/latest/
	.. _`Pymatgen`: https://pymatgen.org/		.. _`Pymatgen`: https://pymatgen.org/
	.. _`PyTorch`: https://pytorch.org/		.. _`PyTorch`: https://pytorch.org/
			.. _`PyTorch Geometric`: https://pytorch-geometric.readthedocs.io/en/latest/
	.. _`RDKit`: http://www.rdkit.org/ocs/Install.html		.. _`RDKit`: http://www.rdkit.org/ocs/Install.html
	.. _`simdna`: https://github.com/kundajelab/simdna		.. _`simdna`: https://github.com/kundajelab/simdna
	.. _`Tensorflow Probability`: https://www.tensorflow.org/probability		.. _`Tensorflow Probability`: https://www.tensorflow.org/probability

+0 −6

Original line number	Original line	Diff line number	Diff line
	@@ -76,12 +76,6 @@ Molecular Utilities
	.. autoclass:: deepchem.utils.rdkit_util.MoleculeLoadException		.. autoclass:: deepchem.utils.rdkit_util.MoleculeLoadException
	:members:		:members:

	.. autoclass:: deepchem.utils.molecule_graph.MoleculeGraphData
	:members:

	.. autoclass:: deepchem.utils.molecule_graph.BatchMoleculeGraphData
	:members:

	.. autofunction:: deepchem.utils.rdkit_util.get_xyz_from_mol		.. autofunction:: deepchem.utils.rdkit_util.get_xyz_from_mol

	.. autofunction:: deepchem.utils.rdkit_util.add_hydrogens_to_mol		.. autofunction:: deepchem.utils.rdkit_util.add_hydrogens_to_mol