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ihmwg / python-ihm

Python package for handling IHM mmCIF and BinaryCIF files
MIT License
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`make-mmcif.py` does not support certain IHMCIF data items #145

Open brindakv opened 1 week ago

brindakv commented 1 week ago

Information provided in the input file for _ihm_modeling_protocol.details and _ihm_modeling_protocol_details.struct_assembly_description are not retained in the output.

monica81567 commented 1 week ago

Information provided in _ihm_modeling_protocol_details.struct_assembly_description in the input file is not retained in the output.

benmwebb commented 1 week ago

python-ihm does not store a separate "description of the assembly used in the protocol that is different from the assembly description" (i.e. _ihm_struct_assembly.description) so to avoid user confusion it does not read or write _ihm_modeling_protocol_details.struct_assembly_description (why would it be different anyway?). It can certainly write a value for it if you want, but it would simply be a duplicate of _ihm_struct_assembly.description, and I generally try to avoid duplication.

I can certainly add _ihm_modeling_protocol.details.