def test_smiles_to_image_with_img_spec(self):
"""Test SmilesToImage with img_spec"""
featurizer = SmilesToImage()
base_features = featurizer.featurize(self.smiles)
featurizer = SmilesToImage(img_spec='engd')
features = featurizer.featurize(self.smiles)
assert features.shape == (2, 80, 80, 4)
assert not np.allclose(base_features, features)
def test_smiles_to_image_with_res(self):
"""Test SmilesToImage with res"""
featurizer = SmilesToImage()
base_features = featurizer.featurize(self.smiles)
featurizer = SmilesToImage(res=0.6)
features = featurizer.featurize(self.smiles)
assert features.shape == (2, 80, 80, 1)
assert not np.allclose(base_features, features)
def test_smiles_to_image_long_molecule(self):
"""Test SmilesToImage for a molecule which does not fit the image"""
featurizer = SmilesToImage(img_size=80,
res=0.5,
max_len=250,
img_spec="std")
features = featurizer.featurize(self.long_molecule_smiles)
assert features.shape == (1, 0)
def test_smiles_to_image_with_max_len(self):
"""Test SmilesToImage with max_len"""
smiles_length = [len(s) for s in self.smiles]
assert smiles_length == [26, 25]
featurizer = SmilesToImage(max_len=25)
features = featurizer.featurize(self.smiles)
assert features[0].shape == (0, )
assert features[1].shape == (80, 80, 1)
def test_smiles_to_image_with_image_size(self):
"""Test SmilesToImage with image_size"""
featurizer = SmilesToImage(img_size=100)
features = featurizer.featurize(self.smiles)
assert features.shape == (2, 100, 100, 1)
def test_smiles_to_image(self):
"""Test default SmilesToImage"""
featurizer = SmilesToImage()
features = featurizer.featurize(self.smiles)
assert features.shape == (2, 80, 80, 1)