Function identify_unknowns 

pub fn identify_unknowns(structure: &PDB) -> HashMap<String, Vec<String>>

Identifies unknown residues in each chain of the given PDB structure.

This function iterates over all chains in a PDB structure, filters out known residues (amino acids and DNA), and collects the names of unknown residues. It returns a HashMap where the keys are chain IDs and the values are vectors of unique unknown residue names.

Arguments

• structure - A reference to a pdbtbx::PDB structure representing the PDB file to be analyzed.

Returns

A HashMap<String, Vec<String>> where each key is a chain ID and each value is a vector of unique unknown residue names found in that chain.

Example

use pdbtbx::PDB;
use pdb_handler::identify_unknowns;

let (mut pdb, _errors) = pdbtbx::open("example-pdbs/1crn.pdb").unwrap();
let unknown_residues = identify_unknowns(&pdb);

for (chain_id, residues) in unknown_residues {
   println!("Chain {}: {:?}", chain_id, residues);
}

Panics

This function will panic if the residue name cannot be retrieved.