Modify CoulombMatrix init call in tests (42a2370c) · Commits · 钟慕尧 / deepchem

deepchem/feat/tests/test_coulomb_matrices.py

+4 −4

Original line number	Diff line number	Diff line
		@@ -28,7 +28,7 @@ class TestCoulombMatrix(unittest.TestCase):
		"""
		Test CoulombMatrix.
		"""
		f = cm.CoulombMatrix(self.mol.GetNumAtoms())
		f = cm.CoulombMatrix(self.mol.GetNumAtoms(), upper_tri=True)
		rval = f([self.mol])
		size = np.triu_indices(self.mol.GetNumAtoms())[0].size
		assert rval.shape == (1, self.mol.GetNumConformers(), size)
		@@ -37,7 +37,7 @@ class TestCoulombMatrix(unittest.TestCase):
		"""
		Test CoulombMatrix with padding.
		"""
		f = cm.CoulombMatrix(max_atoms=self.mol.GetNumAtoms() * 2)
		f = cm.CoulombMatrix(max_atoms=self.mol.GetNumAtoms() * 2, upper_tri=True)
		rval = f([self.mol])
		size = np.triu_indices(self.mol.GetNumAtoms() * 2)[0].size
		assert rval.shape == (1, self.mol.GetNumConformers(), size)
		@@ -49,7 +49,7 @@ class TestCoulombMatrix(unittest.TestCase):
		mol = Chem.RemoveHs(self.mol)
		assert mol.GetNumAtoms() < self.mol.GetNumAtoms()
		f = cm.CoulombMatrix(max_atoms=mol.GetNumAtoms(),
		remove_hydrogens=True)
		remove_hydrogens=True, upper_tri=True)
		rval = f([self.mol]) # use the version with hydrogens
		size = np.triu_indices(mol.GetNumAtoms())[0].size
		assert rval.shape == (1, mol.GetNumConformers(), size)
		@@ -59,7 +59,7 @@ class TestCoulombMatrix(unittest.TestCase):
		Test no hydrogen removal.
		"""
		f = cm.CoulombMatrix(max_atoms=self.mol.GetNumAtoms(),
		remove_hydrogens=False)
		remove_hydrogens=False, upper_tri=True)
		rval = f([self.mol])
		size = np.triu_indices(self.mol.GetNumAtoms())[0].size
		assert rval.shape == (1, self.mol.GetNumConformers(), size)