[chimerax-users] output mmCIF file

[Elaine Meng]

> On Aug 31, 2021, at 1:50 PM, Liu, Xiangan <Xiangan.Liu at uth.tmc.edu> wrote:
> 
> Hi,
> I have issue to output the models I build in pdb formation to mmCIF formation. I did not provide the sequences in orginal pdb files. Could please let me know what is the problem and how to fix it?
> Thanks,
> Xiangan
> ----------
>   File "/usr/lib/ucsf-chimerax/lib/python3.8/site-packages/chimerax/mmcif/__init__.py", line 89, in save
>     mmcif_write.write_mmcif(session, path, **kw)
>   File "src/mmcif_write.pyx", line 145, in chimerax.mmcif.mmcif_write.write_mmcif
>   File "src/mmcif_write.pyx", line 149, in chimerax.mmcif.mmcif_write.write_mmcif
>   File "src/mmcif_write.pyx", line 542, in chimerax.mmcif.mmcif_write.save_structure
> KeyError: ('a1', 'RPGMMDSQEFS')
> 
> KeyError: ('a1', 'RPGMMDSQEFS')
> 
> File "src/mmcif_write.pyx", line 542, in chimerax.mmcif.mmcif_write.save_structure

Hi Xiangan,
We recommend using the chimerax-users at cgl.ucsf.edu address for questions (CC'd on this message, so you don't need to do anything this time).  The address you used is just for commercial licensing.

Actually, if you get a traceback like this, you can usually use ChimeraX menu: Help... Report a Bug instead of sending e-mail.  You may need to attach your session file so that we can reproduce the problem.

I don't know the answer, so I'm using this address to share your question with the others.
Best,
Elaine
-----
Elaine C. Meng, Ph.D.                       
UCSF Chimera(X) team
Department of Pharmaceutical Chemistry
University of California, San Francisco