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Processing raw data error #123

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wensm77 opened this issue Dec 24, 2024 · 1 comment
Open

Processing raw data error #123

wensm77 opened this issue Dec 24, 2024 · 1 comment

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@wensm77
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wensm77 commented Dec 24, 2024

hi!
When I use your code to process cif files, I get an error. I checked the code, you did not pass in ‘covalents’ when you finally returned it.
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  File "/home/wensm/boltz/scripts/process/mmcif.py", line 1121, in parse_mmcif
    return ParsedStructure(data=data, info=info)
TypeError: ParsedStructure.__init__() missing 1 required positional argument: 'covalents'
@wensm77
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wensm77 commented Dec 24, 2024

And why is msa_id set to null?
This causes the msa file to be unable to be matched during trainnig.

# rcsb.py line 136
    for i, chain in enumerate(structure.chains):
        key = f"{pdb_id}_{chain['entity_id']}"
        chain_info.append(
            ChainInfo(
                chain_id=i,
                chain_name=chain["name"],
                msa_id="",  # FIX
                mol_type=int(chain["mol_type"]),
                cluster_id=clusters.get(key, -1),
                num_residues=int(chain["res_num"]),
            )
        )

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