Keyerror "Complex" when infer examples

[EBGU]

Hi,

When I used your code to infer your example pdbs, I got no result. I checked the error message and found the following:

Traceback (most recent call last):
File "fabind_inference.py", line 372, in
post_optim_mol(args, accelerator, data, com_coord_pred, com_coord_pred_per_sample_list, com_coord_per_sample_list, compound_batch, LAS_tmp=LAS_tmp, rigid=args.rigid)
File "fabind_inference.py", line 288, in post_optim_mol
com_coord_i = data[i]['compound'].rdkit_coords
File "/home/jiayinjun/miniconda3/envs/fabind/lib/python3.8/site-packages/torch_geometric/data/batch.py", line 177, in getitem
return self.get_example(idx) # type: ignore
File "/home/jiayinjun/miniconda3/envs/fabind/lib/python3.8/site-packages/torch_geometric/data/batch.py", line 124, in get_example
data = separate(
File "/home/jiayinjun/miniconda3/envs/fabind/lib/python3.8/site-packages/torch_geometric/data/separate.py", line 35, in separate
attrs = slice_dict[key].keys()
KeyError: 'complex'

Could please you help me with this error? Thank you very much!