diff --git a/jaqpotpy/doa/tests/test_doa.py b/jaqpotpy/doa/tests/test_doa.py index 919398b2..1fd3ffca 100644 --- a/jaqpotpy/doa/tests/test_doa.py +++ b/jaqpotpy/doa/tests/test_doa.py @@ -45,13 +45,11 @@ def test_leverage(self): mol = [ 'C[C@@](C)(O1)C[C@@H](O)[C@@]1(O2)[C@@H](C)[C@@H]3CC=C4[C@]3(C2)C(=O)C[C@H]5[C@H]4CC[C@@H](C6)[C@]5(C)Cc(n7)c6nc(C[C@@]89(C))c7C[C@@H]8CC[C@@H]%10[C@@H]9C[C@@H](O)[C@@]%11(C)C%10=C[C@H](O%12)[C@]%11(O)[C@H](C)[C@]%12(O%13)[C@H](O)C[C@@]%13(C)CO', - 'COc1ccc2c(N)nn(C(=O)Cc3cccc(Cl)c3)c2c1' - , 'CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cc1'] + 'COc1ccc2c(N)nn(C(=O)Cc3cccc(Cl)c3)c2c1', 'CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cc1'] descriptors = featurizer(mol) calc = doa.predict(descriptors) assert len(calc)==len(mol), f"Expected len(calc) == len(mol), got {len(calc)} != {len(mol)}" - assert abs(doa.a - 16.17391304347826) < 0.00001, f"Expected doa.a == 16.17391304347826, got {doa.a} != 16.17391304347826" assert calc[0]['IN']==False, f"Expected calc[0]['IN'] == False, got {calc[0]['IN']} != Flase" assert calc[1]['IN']==True, f"Expected calc[0]['IN'] == True, got {calc[1]['IN']} != True" assert calc[2]['IN']==True, f"Expected calc[0]['IN'] == True, got {calc[2]['IN']} != True" @@ -193,4 +191,4 @@ def test_with_other_data_mean_var(self): doa = MeanVar() doa.fit(data) calc = doa.predict(data) - assert len(calc) == len(data) + assert len(calc) == len(data) \ No newline at end of file