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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, inMolecule.is_valid(self)
519# TODO: cross-check by any domain expert520atom2valence=torch.tensor(float("nan")).repeat(constant.NUM_ATOM)
-->521fork, vinself.atom2valence:
522atom2valence[k] =v523atom2valence=torch.as_tensor(atom2valence, device=self.device)
TypeError: cannotunpacknon-iterableintobject
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?
fork,vinself.atom2valence.items():
The text was updated successfully, but these errors were encountered:
specs:
Python 3.11.4 (i am using my fork of torchdrug only to alleviate versioning constraints)
torch.__version__
: 2.1.0+cu118torchdrug.__version__
: 0.2.1calling
Molecule.is_valid
gives me the following error:Wouldn't using
dict.items()
be the correct way to iterate over key-value pairs in adict
, as it is the case inPackerMolecule.is_valid
?The text was updated successfully, but these errors were encountered: