def test_path_fingerprint(self):
mol = helium.Molecule()
fp = helium.path_fingerprint(mol)
fp = helium.path_fingerprint(mol, 7)
fp = helium.path_fingerprint(mol, 7, 16)
fp = helium.path_fingerprint(mol, 7, 16, 1021)
self.assertEqual(16, fp.numWords)
def test_path_fingerprint(self):
mol = helium.Molecule()
fp = helium.path_fingerprint(mol)
fp = helium.path_fingerprint(mol, 7)
fp = helium.path_fingerprint(mol, 7, 16)
fp = helium.path_fingerprint(mol, 7, 16, 1021)
self.assertEqual(16, fp.numWords)
def test_brute_force_similarity_search(self):
storage = helium.InMemoryRowMajorFingerprintStorage()
storage.load(self.datadir + '/1K_fp_path_7_1024_row.hel')
mol = helium.Molecule()
self.assertTrue(SMILES.read('c1ccccc1', mol))
query = helium.path_fingerprint(mol)
similar = helium.brute_force_similarity_search(query, storage, 0.8)
self.assertTrue(isinstance(similar, list))
self.assertEqual(1, len(similar))
self.assertTrue(isinstance(similar[0], tuple))
i, tanimoto = similar[0]
self.assertEqual(227, i)
self.assertTrue(tanimoto > 0.8)
def test_brute_force_similarity_search(self):
storage = helium.InMemoryRowMajorFingerprintStorage()
storage.load(self.datadir + '/1K_fp_path_7_1024_row.hel')
mol = helium.Molecule()
self.assertTrue(SMILES.read('c1ccccc1', mol))
query = helium.path_fingerprint(mol)
similar = helium.brute_force_similarity_search(query, storage, 0.8)
self.assertTrue(isinstance(similar, list))
self.assertEqual(1, len(similar))
self.assertTrue(isinstance(similar[0], tuple))
i, tanimoto = similar[0]
self.assertEqual(227, i)
self.assertTrue(tanimoto > 0.8)