mmCIF converter for Multi-chain models

[yakomaxa]

Thank you for useful script.
Do you have any plan to extend the alphafold_pdb_to_cif.py script to multi-chain (oligomer) inputs?
I've just modified your script for multi-chain input, but I'm not sure what to be done to satisfy model-cif specification.
If it's possible that we refine it to satisfy the specification, I would like to make a pull-request to add multi-chain pdb-cif converter.
Thank you.

[brindakv]

@yakomaxa Software support for ModelCIF is provided using python-modelcif. This utility was a created from a precursor to python-modelcif.

You can sure create a PR for the multi-chain variant of this utility. I can review it.

To validate an mmCIF file against a dictionary, use the mmCIF Dictionary Suite. Follow the instructions in the README and use the latest ModelCIF dictionary in step 3.

[yakomaxa]

@brindakv

Thank you for your response and links for resources.

I believe that python-modelcif is more general-purpose mode-cif utility, but I found the script in this repo very useful to concatenate AlphaFold outputs (pdb and pkl containing scores) into a cif file for post-prediction analysis. Although there're some other utilities to un-pickle the scores, merging coordinates and score as a model-cif eases analysis and sharing since it becomes portable as a single file.

After I clean up the modified script and check the output against the dictionary, I will make a pull-request. I appreciate that you will review it.