iodata
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Rename some fields read from PDB, to be more in line with PDB conventions
For example, use atname
instead of attype
. Normally, the field from which it is read is an atom name, not an atom type. Same issue for resname
versus restype
.
See PDB spec: https://www.wwpdb.org/documentation/file-format-content/format33/sect9.html#HETATM
Originally posted by @tovrstra in https://github.com/theochem/iodata/issues/284#issuecomment-946853516
Hey @tovrstra Can I work on this? It seems that just renaming has to be done which I think I can do.
I think that @evohringer may also be able to help guide this effort.
Sounds good. I'm happy to review.