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ikalvet / heme_binder_diffusion

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[Error]ligand Phenylacetaldehyde not found in pdb #9

Open luojc712 opened 5 days ago

luojc712 commented 5 days ago

File "/media/ljc/mydisk16T/rf_diffusion_all_atom/aa_model.py", line 185, in make_indep raise Exception(f'ligand {ligand} not found in pdb: {pdb}') Exception: ligand Phenylacetaldehyde not found in pdb: /media/ljc/mydisk16T/rf_diffusion_all_atom/OR_design_input/phe-or42.pdb

I am sure that the ligand Phenylacetaldehyde is in the phe-or42.pdb file, how to deal with this error?

ikalvet commented 3 days ago

I think this error happened because the diffusion input ligand name must be the same 3-letter code of the ligand that you have in PDB file.

luojc712 commented 3 days ago

I think this error happened because the diffusion input ligand name must be the same 3-letter code of the ligand that you have in PDB file.

Thank you for your answer, the problem has been solved successfully!