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

Add a Nucleic Acid-Containing PDB to the test suite. #131

Open zachcp opened 1 week ago

zachcp commented 1 week ago
cargo test -p pdbtbx run_pdbs -- --nocapture
Working on file: /Users/zcpowers/Documents/Projects/pdbtbx/example-pdbs/1BC8.pdb
LooseWarning: SEQRES inconsistent residues
    ╷
342 │ SEQRES   1 A   10   DT  DA  DC  DC  DG  DG  DA  DA  DG  DT
    ·                    ─── ─── ─── ─── ─── ─── ─── ─── ─── ───
    ╰SEQRES definition
  ╷
1 │  DA DA DC DT DT DC DC DG DG DT
  ╰Residues found in ATOM definitions
The residues as defined in the SEQRES records do not match with the found residues, see above for details.

LooseWarning: SEQRES inconsistent residues
    ╷
342 │ SEQRES   1 A   10   DT  DA  DC  DC  DG  DG  DA  DA  DG  DT
    ·                    ─── ─── ─── ─── ─── ─── ─── ─── ─── ───
    ╰SEQRES definition
  ╷
1 │  DT DA DC DC DG DG DA DA DG DT
  ╰Residues found in ATOM definitions
The residues as defined in the SEQRES records do not match with the found residues, see above for details.

Found 1356 atoms, in 275 residues, in 3 chains, in 1 models it all took 2 ms
PDB parsed
Set values
Counted for averages
Found averages
Average B factor: Total: 16.988, Backbone: 15.760, Sidechains: 17.452