got an error, when use smiles in running on custom complexes with smiles

[FeilongWuHaa]

Excellent work!

When I try to run the following command： ‘’‘ _python inference.py \ --protein_path example_data/3dpf_protein.pdb \ --ligand "[H]/N=C1/C(=O)C(=O)[C@@]1([H])[N@@+]1([H])C([H])([H])c2c([H])c(C([H])([H])N([H])C(=O)c3nc4sc5c(c4c(=O)n3[H])C([H])([H])C([H])([H])S(=O)(=O)C5([H])[H])c([H])c([H])c2C([H])([H])C1([H])[H]" \ --batch_size 20 \ --samples_per_complex 40 \ --save_visualisation \ --pocket_center_x 9.7742 \ --pocket_center_y 27.2863 \ --pocket_center_z 14.6573 \ --flexiblesidechains A:160-A:193-A:197-A:198-A:222-A:224-A:227 ’’’

I got an error:

_Traceback (most recent call last): File "/data1/DiffDock-Pocket/inference.py", line 508, in main(_args) File "/data1/DiffDock-Pocket/inference.py", line 365, in main testdataset = PDBBind(transform=None, File "/data1/DiffDock-Pocket/datasets/pdbbind.py", line 264, in init self.preprocessing() File "/data1/DiffDock-Pocket/datasets/pdbbind.py", line 443, in preprocessing mol.RemoveAllConformers() AttributeError: 'ValueError' object has no attribute 'RemoveAllConformers'

Can you help me solve this problem?

Best,

[plainerman]

I am sorry to hear that. Unfortunately, I don't have a quick fix for this. Can you try to convert the smiles string to a mol file? E.g., here: https://www.aatbio.com/tools/smiles-to-mol-converter

Does this fix the problem?

[FeilongWuHaa]

Thank you very much for your reply, the problem has been solved when using sdf as input