[phenixbb] Updating other tools to use and output in mmCIF format and option to add hydrogens in real_space_refine

Adrián González López adrian.gonzalez.lopez at icm.uu.se
Thu Sep 14 06:18:14 PDT 2023


Hi Phenix team,

I have a couple of feature suggestions:
It would be great if all the other tools within phenix would be able to have mmCIF files as both input and output. It causes a lot of problems when you are forced to switch between pdb and mmCIF, for example when using ReadySet to add hydrogens. On that note, it would also be very useful to have an option in real space refine to add hydrogens automatically before the refinement and remove them after the refinement.

Thanks!

Best,
Adrián









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