add mmCIF writer and maybe others

Open jamesmkrieger opened this issue 5 years ago • 3 comments

We currently only have parseMMCIF but not writeCIF or writeMMCIF. We do have parseSTAR and writeSTAR, but that may not be specific enough.

It could be good to provide a connection to some other library such as mdanalysis, mdtraj, chemfiles or gemmi so we can use their writers for mmCIF files and other formats.

Oct 05 '20 15:10 jamesmkrieger

MDTraj doesn't have one but there is a also PDBx/mmCIF writer in BioPython that we could use (see https://github.com/mdtraj/mdtraj/issues/652).

Nov 03 '20 16:11 jamesmkrieger

Has this been implemented yet? And has it been implemented to write pqr data to cif? Also, if not I would like to vote for gemmi.

Feb 03 '21 06:02 danny305

Thanks Danny. Someone else suggested GEMMI to me too

Feb 03 '21 08:02 jamesmkrieger

This is now solved in #1816

Feb 14 '24 17:02 jamesmkrieger