diff --git a/omtra/data/plinder/__init__.py b/omtra/data/plinder/__init__.py index 2af7801..a206935 100644 --- a/omtra/data/plinder/__init__.py +++ b/omtra/data/plinder/__init__.py @@ -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()