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add cif writing functionality - #22

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pcbve1:cif_writer
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add cif writing functionality#22
pcbve1 wants to merge 1 commit into
teamtomo:mainfrom
pcbve1:cif_writer

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@pcbve1 pcbve1 commented Aug 26, 2026

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Previously, mmdf could write structures as .pdb files, but did not support the newer PDBx/mmCIF (.cif) format. This caused issues when writing structures containing chain IDs longer than two characters or structures exceeding the PDB format’s atom/residue limits.

This PR adds support for writing mmCIF files through mmdf.write(). Gemmi structures are converted to an mmCIF document before being written, ensuring that structures exceeding PDB format limitations can be properly represented in the output.

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