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KeyError: 'GIN_p.convs.0.nn.lins.0.weight'

Open rohanvarm opened this issue 3 years ago • 1 comments

KeyError: 'GIN_p.convs.0.nn.lins.0.weight' i am using the the notebook provided, it errors out protonation_states = calculate_microstate_pka_values(mol, only_dimorphite=True)

Not sure there seems to be a mismatch with the model provided and the code

rohanvarm avatar Aug 01 '22 17:08 rohanvarm