Generating CIF files

[djhuggins]

Hello,

Please can you provide a link or guidance on how to generate CIF files for nonstandard residues.

Thanks,

Dave

[richardjgowers]

@djhuggins the "official" list is at https://www.wwpdb.org/data/ccd as the "Chemical Component Dictionary". Searching for a given residue in there is something like grep data_TPO components.cif

Then writing your own, here's an example of an ACE cap: https://github.com/OpenFreeEnergy/pdbinf/blob/main/src/pdbinf/_standard_AAs.py#L85

I think longer term, some rdkit Mol to .cif entry will also be required.