Loading deepchem/feat/tests/test_atomic_conformation.py +4 −0 Original line number Diff line number Diff line Loading @@ -35,6 +35,10 @@ class TestAtomicConformation(unittest.TestCase): assert features[1].formal_charge[i] == 1 else: assert features[1].formal_charge[i] == 0 if features[1].atomic_number[i] in (7, 8): # N and O should be negative assert features[1].partial_charge[i] < 0 elif features[1].atomic_number[i] == 1: # H should be positive assert features[1].partial_charge[i] > 0 # Check the SMILES string. Loading Loading
deepchem/feat/tests/test_atomic_conformation.py +4 −0 Original line number Diff line number Diff line Loading @@ -35,6 +35,10 @@ class TestAtomicConformation(unittest.TestCase): assert features[1].formal_charge[i] == 1 else: assert features[1].formal_charge[i] == 0 if features[1].atomic_number[i] in (7, 8): # N and O should be negative assert features[1].partial_charge[i] < 0 elif features[1].atomic_number[i] == 1: # H should be positive assert features[1].partial_charge[i] > 0 # Check the SMILES string. Loading
