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cif2ncmat should support mmcif format #204

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tkittel opened this issue Nov 12, 2024 · 1 comment
Open

cif2ncmat should support mmcif format #204

tkittel opened this issue Nov 12, 2024 · 1 comment

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@tkittel
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tkittel commented Nov 12, 2024

mmcif files (larger biological structures) are not exactly the same format as CIF files, so out of the box we don't support them currently. However, gemmi can read these files, so it might be possible.

So far I noted that one has to replace the call to .make_small_structure_from_block(..) with .make_structure_from_block(..). We might be able to tell which one to use by first calling the block's .get_mmcif_category_names() method (not sure).

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tkittel commented Nov 12, 2024

Attaching example of such a file:

3q3l.cif.gz

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