MASK ROTATION ERROR

[Kapalisuri]

Hi,

I am trying to run DiffDock on the command line using command:

python /home/arul/kapali/diffdock/DiffDock/inference.py
--config /home/arul/kapali/diffdock/DiffDock/default_inference_args.yaml
--protein_path /home/arul/kapali/gvina/test/7MYI.pdb
--ligand_description /home/arul/kapali/gvina/test/7MYI.sdf
--out_dir /home/arul/kapali/diffdock/output
--samples_per_complex 10
--batch_size 1
--save_visualisation**

But I am facing issue:

mask rotate exception
--- Logging error ---
Traceback (most recent call last):
File "/home/arul/kapali/diffdock/DiffDock/inference.py", line 260, in main
data_list, confidence = sampling(data_list=data_list, model=model,
File "/home/arul/kapali/diffdock/DiffDock/utils/sampling.py", line 190, in sampling
modify_conformer_batch(complex_graph_batch['ligand'].pos, complex_graph_batch, tr_perturb, rot_perturb,
File "/home/arul/kapali/diffdock/DiffDock/utils/diffusion_utils.py", line 72, in modify_conformer_batch
flexible_new_pos = modify_conformer_torsion_angles_batch(rigid_new_pos, edge_index.T[edge_mask], mask_rotate, torsion_updates)
File "/home/arul/kapali/diffdock/DiffDock/utils/torsion.py", line 82, in modify_conformer_torsion_angles_batch
assert mask_rotate[idx_edge, v]
AssertionError

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/home/arul/.conda/envs/diffdock/lib/python3.9/logging/init.py", line 1083, in emit
msg = self.format(record)
File "/home/arul/.conda/envs/diffdock/lib/python3.9/logging/init.py", line 927, in format
return fmt.format(record)
File "/home/arul/.conda/envs/diffdock/lib/python3.9/logging/init.py", line 663, in format
record.message = record.getMessage()
File "/home/arul/.conda/envs/diffdock/lib/python3.9/logging/init.py", line 367, in getMessage
msg = msg % self.args
TypeError: not all arguments converted during string formatting
Call stack:
File "/home/arul/kapali/diffdock/DiffDock/inference.py", line 318, in
main(_args)
File "/home/arul/kapali/diffdock/DiffDock/inference.py", line 302, in main
logger.warning("Failed on", orig_complex_graph["name"], e)
Message: 'Failed on'
Arguments: (['complex_0'], AssertionError())
1it [00:05, 5.09s/it]
[2025-Jan-28 11:16:57 UTC] WARNING -
Failed for 1 / 1 complexes.
Skipped 0 / 1 complexes.

Kindly help me resolve the error.