Reassess the handling of Hetero atoms
douweschulte opened this issue · comments
I am not sure the current placement (of separate Hetero Chains) is flexible enough to handle all valid ways to use hetero atoms. I propose to take a look at other PDB packages to see how they handle Hetero atoms and look again at the PDB file format to see if another placement would be better.
All PDB libraries I could find (CCTBX, Biopython) save the Hetero information in each atom individually. So I propose to rework pdbtbx to also do that.