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Update utils.py #570

Merged
merged 1 commit into from
Feb 22, 2024
Merged

Update utils.py #570

merged 1 commit into from
Feb 22, 2024

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DimaMolod
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7qvs_1927.pdb.txt
Make convert_pdb_to_mmcif() function work for custom templates with chains consisting only of HETATMs (chains 'B', 'C', 'E', 'F' for 7qvs_1927.pdb).
ColabFold dies and throws a KeyError:

File "ColabFold/colabfold/utils.py", line 208, in _save_dict
label_asym_id = asym_id_auth_to_label[chain.get_id()]
KeyError: 'B'

Make convert_pdb_to_mmcif() function work for custom templates with chains consisting only of HETATMs (chain 'B' in my case). 
Otherwise, it dies and throws a KeyError

  File "ColabFold/colabfold/utils.py", line 208, in _save_dict
    label_asym_id = asym_id_auth_to_label[chain.get_id()]
KeyError: 'B'
@YoshitakaMo YoshitakaMo merged commit 97160b3 into sokrypton:main Feb 22, 2024
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@YoshitakaMo
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Merged! Thank you for your PR!

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2 participants