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specs:
Python 3.11.4 (i am using my fork of torchdrug only to alleviate versioning constraints)
torch.__version__
: 2.1.0+cu118
torchdrug.__version__
: 0.2.1
calling Molecule.is_valid
gives me the following error:
File ~\anaconda3\Lib\site-packages\torchdrug\data\molecule.py:521, in Molecule.is_valid(self)
519 # TODO: cross-check by any domain expert
520 atom2valence = torch.tensor(float("nan")).repeat(constant.NUM_ATOM)
--> 521 for k, v in self.atom2valence:
522 atom2valence[k] = v
523 atom2valence = torch.as_tensor(atom2valence, device=self.device)
TypeError: cannot unpack non-iterable int object
Wouldn't using dict.items()
be the correct way to iterate over key-value pairs in a dict
, as it is the case in PackerMolecule.is_valid
?
for k,v in self.atom2valence.items():
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