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TypeError: torch_geometric.data.data.Data() got multiple values for keyword argument 'pos' #3668

Open

sk000007 opened this issue Nov 9, 2023 · 1 comment

sk000007 commented Nov 9, 2023

🐛 Bug

To Reproduce

Steps to reproduce the behavior:

import deepchem as dc
featurizer = dc.feat.MolGraphConvFeaturizer(use_edges=True)
f=featurizer.featurize('Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1')
print(f[0].to_pyg_graph())

Expected behavior

expected to return a pyg graph

Environment

OS: windows 10
Python version: 3.9
DeepChem version: 2.71
RDKit version (optional):
TensorFlow version (optional):
PyTorch version (optional):
Any other relevant information:

Additional context

just installed deepchem using pip
There are few other tickets with the same problem and FIX seem to have been pulled and merged...but doesnt seem to have reflected in pypi perhaps..

Member

shreyasvinaya commented Dec 13, 2023 •

edited

Hey @sk000007 have you installed the nightly version of deepchem?
you can do so using pip install --pre -U deepchem
the bug seems to be fixed now

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