index 2 is out of bounds for axis 0 with size 2

[alpha-beta-user]

HI,this is a great work. When I run inference, error exists:

radius molecule: mean 7.5976667404174805, std 0.0, max 7.5976667404174805
distance protein-mol: mean 12.849800109863281, std 0.0, max 12.849800109863281
rmsd matching: mean 0.0, std 0.0, max 0
common t schedule [1.  0.5]
Size of test dataset:  1
0it [00:00, ?it/s]Failed on ['data/7rfw_receptor.pdb____data/7rfw_ligand.mol2'] index 2 is out of bounds for axis 0 with size 2
1it [01:09, 70.00s/it]
Failed for 1 complexes
Skipped 0 complexes
Results are in results/user_predictions_small
[2]-  Killed                  python -m inference --protein_path data/7rfw_receptor.pdb --ligand data/7rfw_ligand.mol2 --out_dir results/user_predictions_small --inference_steps 20 --samples_per_complex 40 --batch_size 10 --actual_steps 18 --no_final_step_noise
`

[HannesStark]

Hi!

I would recommend raising the exception where it is caught for debugging the problem.

[gcorso]

Closing the issue for inactivity, feel free to reopen it once you have a stack trace of the exception!