def _check_abcd(true_vals, arr1, arr2):
fp1 = Descriptor(arr1)
fp1.label_ = 'arbitrary_fingerprint'
fp2 = Descriptor(arr2)
fp2.label_ = 'arbitrary_fingerprint'
abcd_calc = similarity_measure._get_abcd(fp1, fp2)
for var_id, var in enumerate(['a', 'b', 'c', 'd']):
self.assertEqual(
true_vals[var], abcd_calc[var_id],
f'Expected true {var} to match calculated val '
f'for arrays {arr1}, {arr2}')
def test_fingerprint_folding(self):
"""Create arbitrary fingerprint vector to check fold method"""
# Case 1
arbit_vector = np.array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1])
arbit_label = 'arbitrary'
desc = Descriptor()
desc.label_ = arbit_label
desc.numpy_ = arbit_vector
with self.assertRaises(ValueError):
desc.get_folded_fprint(fold_to_length=2)
# Case 2
arbit_vector = np.array([1, 0, 1, 0, 1, 0])
folded_vector = np.array([1, 1, 1])
arbit_label = 'arbitrary_fingerprint'
desc = Descriptor()
desc.label_ = arbit_label
desc.numpy_ = arbit_vector
with self.assertRaises(InvalidConfigurationError):
desc.get_folded_fprint(fold_to_length=4)
with self.assertRaises(InvalidConfigurationError):
desc.get_folded_fprint(fold_to_length=10)
self.assertTrue(((desc.get_folded_fprint(
fold_to_length=3) == folded_vector).all()))
# Case 3
arbit_vector = np.array([1, 0, 1, 0, 0, 0, 0, 0])
folded_once_vector = np.array([1, 0, 1, 0])
folded_twice_vector = np.array([1, 0])
arbit_label = 'arbitrary_fingerprint'
desc = Descriptor()
desc.label_ = arbit_label
desc.numpy_ = arbit_vector
with self.assertRaises(InvalidConfigurationError):
desc.get_folded_fprint(fold_to_length=3)
with self.assertRaises(InvalidConfigurationError):
desc.get_folded_fprint(fold_to_length=10)
self.assertTrue(((desc.get_folded_fprint(
fold_to_length=4) == folded_once_vector).all()))
self.assertTrue(((desc.get_folded_fprint(
fold_to_length=2) == folded_twice_vector).all()))
# Case 3
arbit_vector = np.array([0, 0, 0, 0, 0, 0, 0, 0])
folded_once_vector = np.array([0, 0, 0, 0])
folded_twice_vector = np.array([0, 0])
arbit_label = 'arbitrary_fingerprint'
desc = Descriptor()
desc.label_ = arbit_label
desc.numpy_ = arbit_vector
with self.assertRaises(InvalidConfigurationError):
desc.get_folded_fprint(fold_to_length=3)
with self.assertRaises(InvalidConfigurationError):
desc.get_folded_fprint(fold_to_length=10)
self.assertTrue(((desc.get_folded_fprint(
fold_to_length=4) == folded_once_vector).all()))
self.assertTrue(((desc.get_folded_fprint(
fold_to_length=2) == folded_twice_vector).all()))
# Case 4
arbit_vector = np.array([1, 1, 1, 1, 1, 1, 1, 1])
folded_once_vector = np.array([1, 1, 1, 1])
folded_twice_vector = np.array([1, 1])
arbit_label = 'arbitrary_fingerprint'
desc = Descriptor()
desc.label_ = arbit_label
desc.numpy_ = arbit_vector
with self.assertRaises(InvalidConfigurationError):
desc.get_folded_fprint(fold_to_length=3)
with self.assertRaises(InvalidConfigurationError):
desc.get_folded_fprint(fold_to_length=10)
self.assertTrue(((desc.get_folded_fprint(
fold_to_length=4) == folded_once_vector).all()))
self.assertTrue(((desc.get_folded_fprint(
fold_to_length=2) == folded_twice_vector).all()))