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UnlabledSmiles errors on forward pass when passing valid single atom smiles #176
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This is because that you have a single atom and there are no chemical bonds. As a result, the molecular graph has no edges, hence no edge features. For a workaround, try the solution below, which adds self loops.
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There appears to be an edge case in the UnlabeledSmiles data loader that fails to initialize the edges attribute for a single heavy atom smiles string. This causes a key error when trying to access the edge features.
_collections_abc.py", line 795, in pop value = self[key]
dgl/view.py", line 181, in getitem
return self._graph._get_e_repr(self._etid, self._edges)[key]
KeyError: 'e'
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