raise ValueError() when split==None for qm7, qm8 and qm9 load modules (e55ef461) · Commits · 钟慕尧 / deepchem

deepchem/molnet/load_function/qm7_datasets.py

+76 −64

Original line number	Diff line number	Diff line
		@@ -67,10 +67,14 @@ def load_qm7_from_mat(featurizer='CoulombMatrix',
		tasks=qm7_tasks, smiles_field="smiles", featurizer=featurizer)
		dataset = loader.featurize(dataset_file)

		if split == None:
		raise ValueError()
		else:
		splitters = {
		'index': deepchem.splits.IndexSplitter(),
		'random': deepchem.splits.RandomSplitter(),
		'stratified': deepchem.splits.SingletaskStratifiedSplitter(task_number=0)
		'stratified':
		deepchem.splits.SingletaskStratifiedSplitter(task_number=0)
		}

		splitter = splitters[split]
		@@ -110,10 +114,14 @@ def load_qm7b_from_mat(featurizer='CoulombMatrix',
		w = np.ones_like(y)
		dataset = deepchem.data.DiskDataset.from_numpy(X, y, w, ids=None)

		if split == None:
		raise ValueError()
		else:
		splitters = {
		'index': deepchem.splits.IndexSplitter(),
		'random': deepchem.splits.RandomSplitter(),
		'stratified': deepchem.splits.SingletaskStratifiedSplitter(task_number=0)
		'stratified':
		deepchem.splits.SingletaskStratifiedSplitter(task_number=0)
		}
		splitter = splitters[split]
		train_dataset, valid_dataset, test_dataset = splitter.train_valid_test_split(
		@@ -156,10 +164,14 @@ def load_qm7(featurizer='CoulombMatrix', split='random', reload=True):
		featurizer=featurizer)
		dataset = loader.featurize(dataset_file)

		if split == None:
		raise ValueError()
		else:
		splitters = {
		'index': deepchem.splits.IndexSplitter(),
		'random': deepchem.splits.RandomSplitter(),
		'stratified': deepchem.splits.SingletaskStratifiedSplitter(task_number=0)
		'stratified':
		deepchem.splits.SingletaskStratifiedSplitter(task_number=0)
		}
		splitter = splitters[split]
		train_dataset, valid_dataset, test_dataset = splitter.train_valid_test_split(

deepchem/molnet/load_function/qm8_datasets.py

+25 −20

Original line number	Diff line number	Diff line
		@@ -66,10 +66,15 @@ def load_qm8(featurizer='CoulombMatrix', split='random', reload=True):
		tasks=qm8_tasks, smiles_field="smiles", featurizer=featurizer)

		dataset = loader.featurize(dataset_file)

		if split == None:
		raise ValueError()
		else:
		splitters = {
		'index': deepchem.splits.IndexSplitter(),
		'random': deepchem.splits.RandomSplitter(),
		'stratified': deepchem.splits.SingletaskStratifiedSplitter(task_number=0)
		'stratified':
		deepchem.splits.SingletaskStratifiedSplitter(task_number=0)
		}
		splitter = splitters[split]
		train_dataset, valid_dataset, test_dataset = splitter.train_valid_test_split(

deepchem/molnet/load_function/qm9_datasets.py

+24 −21

Original line number	Diff line number	Diff line
		@@ -69,6 +69,9 @@ def load_qm9(featurizer='CoulombMatrix', split='random', reload=True):
		tasks=qm9_tasks, smiles_field="smiles", featurizer=featurizer)

		dataset = loader.featurize(dataset_file)
		if split == None:
		raise ValueError()
		else:
		splitters = {
		'index': deepchem.splits.IndexSplitter(),
		'random': deepchem.splits.RandomSplitter(),

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