Lib3dmol

Lib3dmol is a library written in rust to read and select atoms in protein structure files in the PDB format

Usage

Add this to your Cargo.toml:

toml [dependencies] lib3dmol = "0.3.2"

Here's a simple example that read a pdb file in tests/tests_file

```rust use lib3dmol::parser;

fn main() { let mystructure = parser::readpdb("tests/tests_file/f2.pdb", "Protein f2");

println!(
    "Structure name: {}

Number of chain: {} Number of residue: {} Number of atom: {}", mystructure.name, mystructure.getchainnumber(), mystructure.getresiduenumber(), mystructure.getatomnumber() );

// Now we will extract the backbone

let backbone = my_structure.select_atoms("backbone").unwrap();

println!(
    "Number of chain: {}

Number of residue: {} Number of atom: {}", backbone.getchainnumber(), backbone.getresiduenumber(), backbone.getatomnumber() ); } ```

Todo

• [X] : PDB Writer
• [X] : Structure to keep informations on nucleic acid/lipid/water
• [X] : More options to select atoms (Alpha carbon, atoms near to an other, ...)
• [ ] : Support of PDBx/mmCIF format