[3dem] Seeking Guidance on Adding struct_conn, chem_comp_atom, and chem_comp_bond Categories to CIF Files

[Joel Meyerson]

Hi 3DEM community,

I’m looking for advice and best practices regarding the addition of the
struct_conn, chem_comp_atom, and chem_comp_bond categories to CIF structure
files.

It appears that the RCSB PDB has implemented tools capable of generating
these categories. However, to my knowledge, there are currently no
open-source tools available that allow users to add or populate these
categories in custom CIFs. For example, in cases involving predicted or
modified structures.

Has anyone in the community developed or identified a reliable method,
script, or library to generate these categories? I’d also appreciate any
insights into best practices for encoding this metadata.

Thanks,
Joel
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