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Add function to parse secondary structure elements from PDBx

Open padix-key opened this issue 1 year ago • 3 comments

As MMTF is now deprecated (#525) another method is desired to parse the secondary structure from PDB. PDBx files contain annotations of helices and sheets in the struct_conf and struct_sheet_range categories respectively.

Hence, a pdbx.get_sse() function could be implemented.

padix-key avatar Feb 16 '24 22:02 padix-key

Is there a preferred format for the output?

ceziegler avatar Aug 21 '24 15:08 ceziegler

I think a dictionary mapping the chain ID to the secondary structure elements (SSE) would be good. I think the SSE should be an ndarray

  • either using letters like in https://www.biotite-python.org/apidoc/biotite.structure.annotate_sse.html
  • or IntEnum values of a new IntEnum class, as e.g in https://www.biotite-python.org/apidoc/biotite.structure.BondType.html

Residues without defined secondary structure could get a "c" or some COIL value from the enum value assigned

padix-key avatar Aug 23 '24 07:08 padix-key

Thanks by the way for tackling this feature! I assigned the issue to you.

padix-key avatar Aug 23 '24 08:08 padix-key

Hi, are you still planning to implement this feature? If not, this is also fine, but I would free the issue up again.

padix-key avatar Nov 29 '24 15:11 padix-key

Hi yes, I'll finish this today!

ceziegler avatar Nov 29 '24 15:11 ceziegler

Implemented by #710

padix-key avatar Mar 20 '25 22:03 padix-key