Run yapf on qm8 example (6798f1ba) · Commits · 钟慕尧 / deepchem

examples/qm8/qm8_datasets.py

+4 −2

Original line number	Diff line number	Diff line
		@@ -10,6 +10,7 @@ import numpy as np
		import shutil
		import deepchem as dc


		def load_qm8(featurizer=None, split='random'):
		"""Load qm8 datasets."""
		# Featurize qm8 dataset
		@@ -20,8 +21,9 @@ def load_qm8(featurizer=None, split='random'):
		os.system('sh ' + current_dir + '/get_qm8.sh')

		qm8_tasks = [
		"E1-CC2", "E2-CC2", "f1-CC2", "f2-CC2", "E1-PBE0", "E2-PBE0", "f1-PBE0", "f2-PBE0",
		"E1-PBE0", "E2-PBE0", "f1-PBE0", "f2-PBE0", "E1-CAM", "E2-CAM", "f1-CAM", "f2-CAM"
		"E1-CC2", "E2-CC2", "f1-CC2", "f2-CC2", "E1-PBE0", "E2-PBE0", "f1-PBE0",
		"f2-PBE0", "E1-PBE0", "E2-PBE0", "f1-PBE0", "f2-PBE0", "E1-CAM", "E2-CAM",
		"f1-CAM", "f2-CAM"
		]
		if featurizer is None:
		featurizer = dc.feat.CoulombMatrix(26)