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douweschulte / pdbtbx

A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
https://crates.io/crates/pdbtbx
MIT License
54 stars 17 forks source link

REMARK Line Length Enforcement #119

Closed OWissett closed 7 months ago

OWissett commented 10 months ago

I've been working with some AFDB structures, and most of them have very long REMARK lines.

I had a look in the PDB spec, and couldn't see if there was any restrictions on the max line length of a REMARK.

Currently, we get warnings popping up when the line is over 80. I want to change this so that it doesnt do that for loose warnings.

I will submit a PR soon.

douweschulte commented 10 months ago

Every PDB file is presented in a number of lines. Each line in the PDB entry file consists of 80 columns. The last character in each PDB entry should be an end-of- line indicator. PDB File Format v. 3.3 - Record Format - page 5

I followed the above rule as it seems to be general to all line types. But I do agree that it is quite common too see remark lines over 80 chars and that these warnings are not necessarily useful. So removing them on Loose seems good to me, as long as they stay warning at higher levels, and are a strict deny at the top level.

OWissett commented 10 months ago

I agree.