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[Unexpected behaviour] Unexpected behavoiur when parsing mmCIF files #269
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EDIT: Looking further it seems the Is there a way to change the default entry from which PDBFixer reads the chain_id such that it will match with that provided in PDB files? |
From the code, it seems that the However, the By contrast, I've found from recent investigation that the I personally think the OpenMM PDBx/mmCIF parser should stick to the |
Thank you for the clarification @swails, this is very helpful. I agree with you that it would make sense for the default behaviour to stick to the |
See #194 and #195. We had to make it work that way because neither field consistently identifies chains in all files. The presence of duplicate |
Interesting... that's too bad. :( |
Thank you for providing pdbfixer.
I was using it to fix various protein structures and noticed the following unexpected behaviour (including the code to reproduce):
.cif
or a.pdb
file.biotite
parser.=> Does this suggest that
.cif
files might not parsed correctly wrt. to chain names?Code to reproduce:
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