doctest (63dafb95) · Commits · 钟慕尧 / deepchem

deepchem/feat/coulomb_matrices.py

+4 −8

Original line number	Diff line number	Diff line
		@@ -60,11 +60,9 @@ class CoulombMatrix(Featurizer):
		>>> featurizers = dc.feat.CoulombMatrix(max_atoms=23)
		>>> input_file = 'deepchem/feat/tests/data/water.sdf' # really backed by water.sdf.csv
		>>> tasks = ["atomization_energy"]
		>>> featurizer = dc.data.SDFLoader(tasks, featurizer=featurizers)
		>>> dataset = featurizer.featurize(input_file) #doctest: +ELLIPSIS
		>>> loader = dc.data.SDFLoader(tasks, featurizer=featurizers)
		>>> dataset = loader.create_dataset(input_file) #doctest: +ELLIPSIS
		Reading structures from deepchem/feat/tests/data/water.sdf.
		...
		Loading dataset from disk.
		"""
		conformers = True
		name = 'coulomb_matrix'
		@@ -221,11 +219,9 @@ class CoulombMatrixEig(CoulombMatrix):
		>>> featurizers = dc.feat.CoulombMatrixEig(max_atoms=23)
		>>> input_file = 'deepchem/feat/tests/data/water.sdf' # really backed by water.sdf.csv
		>>> tasks = ["atomization_energy"]
		>>> featurizer = dc.data.SDFLoader(tasks, featurizer=featurizers)
		>>> dataset = featurizer.featurize(input_file) #doctest: +ELLIPSIS
		>>> loader = dc.data.SDFLoader(tasks, featurizer=featurizers)
		>>> dataset = loader.create_dataset(input_file) #doctest: +ELLIPSIS
		Reading structures from deepchem/feat/tests/data/water.sdf.
		...
		Loading dataset from disk.
		"""

		conformers = True