:pencil: add docstring (f7702a6e) · Commits · 钟慕尧 / deepchem

deepchem/utils/molecule_graph.py

+15 −5

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		@@ -6,8 +6,7 @@ class MoleculeGraphData(object):
		"""MoleculeGraphData class

		This data class is almost same as `torch_geometric.data.Data
		<https://pytorch-geometric.readthedocs.io/en/latest/modules/data.html#torch_geometric.data.Data>`
		in PyTorch Geometric.
		<https://pytorch-geometric.readthedocs.io/en/latest/modules/data.html#torch_geometric.data.Data>`_.

		Attributes
		----------
		@@ -85,7 +84,13 @@ class MoleculeGraphData(object):
		self.num_edge_features = self.edge_features.shape[1]

		def to_pyg_data(self):
		""""Convert to PyTorch Geometric data class"""
		"""Convert to PyTorch Geometric Data instance

		Returns
		-------
		torch_geometric.data.Data
		Molecule graph data for PyTorch Geometric
		"""
		try:
		import torch
		from torch_geometric.data import Data
		@@ -160,12 +165,17 @@ class BatchMoleculeGraphData(MoleculeGraphData):

		@staticmethod
		def to_pyg_data(molecule_graphs: Iterable[MoleculeGraphData]):
		""""Convert to PyTorch Geometric Batch class
		"""Convert to PyTorch Geometric Batch instance

		Parameters
		----------
		molecule_graphs : Iterable[MoleculeGraphData]
		List of MoleculeGraphData

		Returns
		-------
		torch_geometric.data.Batch
		Batch data of molecule graph for PyTorch Geometric
		"""
		try:
		from torch_geometric.data import Batch

+6 −0

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		@@ -76,6 +76,12 @@ Molecular Utilities
		.. autoclass:: deepchem.utils.rdkit_util.MoleculeLoadException
		: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.add_hydrogens_to_mol