:rotating_light: fix lint error (15d684be) · Commits · 钟慕尧 / deepchem

deepchem/feat/tests/test_atomic_coordinates.py

+4 −4

Original line number	Diff line number	Diff line
		@@ -27,7 +27,7 @@ class TestAtomicCoordinates(unittest.TestCase):
		mol = Chem.MolFromSmiles(smiles)
		engine = conformers.ConformerGenerator(max_conformers=1)
		self.mol = engine.generate_conformers(mol)
		self.get_coords = AtomicCoordinates()._featurize
		self.get_angstrom_coords = AtomicCoordinates()._featurize
		assert self.mol.GetNumConformers() > 0

		def test_atomic_coordinates(self):
		@@ -46,7 +46,7 @@ class TestAtomicCoordinates(unittest.TestCase):
		"""
		nblist_featurizer = NeighborListAtomicCoordinates()
		N = self.mol.GetNumAtoms()
		coords = self.get_coords(self.mol)
		coords = self.get_angstrom_coords(self.mol)

		nblist_featurizer = NeighborListAtomicCoordinates()
		nblist = nblist_featurizer._featurize(self.mol)[1]
		@@ -100,7 +100,7 @@ class TestAtomicCoordinates(unittest.TestCase):

		# Do a manual distance computation and ensure that selected neighbor is
		# closest since we set max_num_neighbors = 1
		coords = self.get_coords(self.mol)
		coords = self.get_angstrom_coords(self.mol)
		for i in range(N):
		closest_dist = np.inf
		closest_nbr = None
		@@ -124,7 +124,7 @@ class TestAtomicCoordinates(unittest.TestCase):
		cutoff = 4.0
		box_size = np.array([10.0, 8.0, 9.0])
		N = self.mol.GetNumAtoms()
		coords = self.get_coords(self.mol)
		coords = self.get_angstrom_coords(self.mol)
		featurizer = NeighborListAtomicCoordinates(
		neighbor_cutoff=cutoff, periodic_box_size=box_size)
		neighborlist = featurizer._featurize(self.mol)[1]

+1 −1

Original line number	Diff line number	Diff line
		@@ -7,7 +7,7 @@ import unittest
		import numpy as np
		import pytest

		from deepchem.feat import rdkit_grid_featurizer as rgf
		from deepchem.feat.complex_featurizers import rdkit_grid_featurizer as rgf

		np.random.seed(123)