Merge branch 'master' into fix-docs-build-0 (071e12da) · Commits · 钟慕尧 / deepchem

deepchem/data/datasets.py

+3 −3

Original line number	Diff line number	Diff line
		@@ -520,7 +520,7 @@ class Dataset(object):
		try:
		import tensorflow as tf
		except:
		raise ValueError("This method requires TensorFlow to be installed.")
		raise ImportError("This method requires TensorFlow to be installed.")

		# Retrieve the first sample so we can determine the dtypes.
		X, y, w, ids = next(self.itersamples())
		@@ -943,7 +943,7 @@ class NumpyDataset(Dataset):
		try:
		from deepchem.data.pytorch_datasets import _TorchNumpyDataset
		except:
		raise ValueError("This method requires PyTorch to be installed.")
		raise ImportError("This method requires PyTorch to be installed.")

		pytorch_ds = _TorchNumpyDataset(
		numpy_dataset=self,
		@@ -1829,7 +1829,7 @@ class DiskDataset(Dataset):
		try:
		from deepchem.data.pytorch_datasets import _TorchDiskDataset
		except:
		raise ValueError("This method requires PyTorch to be installed.")
		raise ImportError("This method requires PyTorch to be installed.")

		pytorch_ds = _TorchDiskDataset(
		disk_dataset=self,

+3 −3

Original line number	Diff line number	Diff line
		@@ -255,7 +255,7 @@ class MolecularFeaturizer(Featurizer):
		from rdkit.Chem import rdmolops
		from rdkit.Chem.rdchem import Mol
		except ModuleNotFoundError:
		raise ValueError("This class requires RDKit to be installed.")
		raise ImportError("This class requires RDKit to be installed.")

		# Special case handling of single molecule
		if isinstance(molecules, str) or isinstance(molecules, Mol):
		@@ -337,7 +337,7 @@ class MaterialStructureFeaturizer(Featurizer):
		try:
		from pymatgen import Structure
		except ModuleNotFoundError:
		raise ValueError("This class requires pymatgen to be installed.")
		raise ImportError("This class requires pymatgen to be installed.")

		structures = list(structures)
		features = []
		@@ -400,7 +400,7 @@ class MaterialCompositionFeaturizer(Featurizer):
		try:
		from pymatgen import Composition
		except ModuleNotFoundError:
		raise ValueError("This class requires pymatgen to be installed.")
		raise ImportError("This class requires pymatgen to be installed.")

		compositions = list(compositions)
		features = []

+1 −1

Original line number	Diff line number	Diff line
		@@ -96,7 +96,7 @@ class BindingPocketFeaturizer(Featurizer):
		try:
		import mdtraj
		except ModuleNotFoundError:
		raise ValueError("This class requires RDKit to be installed.")
		raise ImportError("This class requires mdtraj to be installed.")

		protein_coords = load_molecule(
		protein_file, add_hydrogens=False, calc_charges=False)[0]

+2 −2

Original line number	Diff line number	Diff line
		@@ -107,7 +107,7 @@ class GraphData:
		import torch
		from torch_geometric.data import Data
		except ModuleNotFoundError:
		raise ValueError(
		raise ImportError(
		"This function requires PyTorch Geometric to be installed.")

		edge_features = self.edge_features
		@@ -139,7 +139,7 @@ class GraphData:
		import torch
		from dgl import DGLGraph
		except ModuleNotFoundError:
		raise ValueError("This function requires DGL to be installed.")
		raise ImportError("This function requires DGL to be installed.")

		g = DGLGraph()
		g.add_nodes(self.num_nodes)

+1 −1

Original line number	Diff line number	Diff line
		@@ -392,7 +392,7 @@ def bond_features(bond, use_chirality=False):
		try:
		from rdkit import Chem
		except ModuleNotFoundError:
		raise ValueError("This method requires RDKit to be installed.")
		raise ImportError("This method requires RDKit to be installed.")
		bt = bond.GetBondType()
		bond_feats = [
		bt == Chem.rdchem.BondType.SINGLE, bt == Chem.rdchem.BondType.DOUBLE,