yapfed (36e6d64d) · Commits · 钟慕尧 / deepchem

deepchem/molnet/load_function/pdbbind_datasets.py

+4 −3

Original line number	Diff line number	Diff line
		@@ -78,15 +78,16 @@ def load_pdbbind_grid(split="random",
		else:
		data_dir = "/tmp"
		if reload:
		save_dir = os.path.join(data_dir, "pdbbind_" + subset + "/" + featurizer + "/" + split)
		save_dir = os.path.join(
		data_dir, "pdbbind_" + subset + "/" + featurizer + "/" + split)

		dataset_file = os.path.join(data_dir, subset + "_smiles_labels.csv")

		if not os.path.exists(dataset_file):
		os.system(
		'wget -P ' + data_dir +
		' http://deepchem.io.s3-website-us-west-1.amazonaws.com/datasets/' + subset + "_smiles_labels.csv"
		)
		' http://deepchem.io.s3-website-us-west-1.amazonaws.com/datasets/' +
		subset + "_smiles_labels.csv")

		tasks = ["-logKd/Ki"]
		if reload:

+1 −3

Original line number	Diff line number	Diff line
		@@ -20,7 +20,6 @@ def load_qm9(featurizer='CoulombMatrix', split='random', reload=True):
		if reload:
		save_dir = os.path.join(data_dir, "qm9/" + featurizer + "/" + split)


		if featurizer == 'CoulombMatrix':
		dataset_file = os.path.join(data_dir, "gdb9.sdf")

		@@ -69,7 +68,6 @@ def load_qm9(featurizer='CoulombMatrix', split='random', reload=True):
		loader = deepchem.data.CSVLoader(
		tasks=qm9_tasks, smiles_field="smiles", featurizer=featurizer)


		dataset = loader.featurize(dataset_file)
		splitters = {
		'index': deepchem.splits.IndexSplitter(),

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