enhancement: check_cdr flag outcome might benefit from better default

[gieses]

Thanks for the work on PepPatch! I ran the tool yesterday for the first time and I was first confused why none of the CDR residues had a true flag in the CDR column in the output for my structure. Then I noticed that the check_cdr flag is False per default (which is fine) but then maybe its more intuitive to set the resulting column to None or not provide at all. What do you think?

Cheers,

[vhoer]

Hi Sven,
I totally agree, that is confusing behaviour.
As an user, would you prefer not having the column at all or set to None to make automatic parsing easier?
Best,
Valentin

[gieses]

Hi @vhoer,

probably just a matter of taste but not having the column per default is easier to spot then checking the value itself. Even if this creates a non-consistent output format.

Sorry for diluting the issue but another thing that came to mind is that it would be useful to have the chain association in the output format. So for the "main_residue" also report back the chain from the PDB.