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Rename some fields read from PDB, to be more in line with PDB conventions

Open tovrstra opened this issue 1 year ago • 3 comments

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

tovrstra avatar May 08 '23 18:05 tovrstra

Hey @tovrstra Can I work on this? It seems that just renaming has to be done which I think I can do.

Aditish51 avatar Mar 08 '24 17:03 Aditish51

I think that @evohringer may also be able to help guide this effort.

PaulWAyers avatar Mar 08 '24 19:03 PaulWAyers

Sounds good. I'm happy to review.

tovrstra avatar Mar 11 '24 15:03 tovrstra