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Bug Fix: Assert only fixed_atom_mask and fixed_edge_mask can be None in to_xace_mol #61

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Bug Fix: Assert only fixed_atom_mask and fixed_edge_mask can be None in to_xace_mol #61

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4e7d074
fixed bug in to_xace_mol
juhimgupta Feb 5, 2026
14c63e1
Updated bug fix for fixed_atom_mask and fixed_edge_mask
juhimgupta Feb 12, 2026
3e50e40
Merge branch 'dev_gnn' into protein_noise_feat
juhimgupta Feb 12, 2026
588179c
Updated bug fix in to_xace_mol
juhimgupta Feb 12, 2026
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3 changes: 3 additions & 0 deletions omtra/data/plinder/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -118,6 +118,9 @@ def to_xace_mol(self, dense=False) -> MolXACE:
# very hacky bug fix here
if xace_dict[k] is None and k in ['fixed_atom_mask', 'fixed_edge_mask']:
continue
elif xace_dict[k] is None and k not in ['fixed_atom_mask', 'fixed_edge_mask']:
raise ValueError(f"{k} is None but not in ['fixed_atom_mask', 'fixed_edge_mask']")


if k == 'x':
xace_dict[k] = xace_dict[k].float()
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