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PDB to mmCIF conversion #16

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sofyalaski opened this issue Nov 21, 2024 · 2 comments
Open

PDB to mmCIF conversion #16

sofyalaski opened this issue Nov 21, 2024 · 2 comments
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@sofyalaski
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Descriotion:

For a case where user already has a model for PDB deposition, but it's in the PDB format and not mmCIF, the conversion tool wouldn't create a valid output probably.
Add a possibility to use a PDB file instead of mmCIF.

Possible Solution:

There is a conversion tool available at PDB services. Maybe use this or check the specs for both formats and write a custom one.

Workflow changes

In the last bit where a function is called to create an mmCIF, a function parseMmCIF is called. Before it I need to have converted a PDB file already, the rest is the same.

@sofyalaski sofyalaski self-assigned this Nov 21, 2024
@sofyalaski
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As of now, when coordinates file is deposited in PDB format, OneDep will automatically produce a PDBx/mmCIF file from it and continue with it.
User can convert prior to deposition with pdb-extract

@sofyalaski
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sofyalaski commented Jan 30, 2025

This tool requires Python.
Need to read on the difference between PDB and mmCIF formats for cryoEM

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