Atom names upon Pdb export

General Discussion Suggestions
1

Hi

I suggest exported PDB files contain atoms with unique atom names (eg via tickbox), eg the molecule is created de novo in Avogadro

2

Can you be a bit more explicit in what you’d want to see in the PDB file?

3

@mandaro After the character string of ATOM or HETATM there is the running atom number (integer, five places reserved) just prior to the atom type (cf. this introduction). Does this suffice for your workflow ahead? Or do you seek an additional assignment by Avogadro2, an ARG, or VAL because the current atom belongs to an argnine, valine?

1 Like