[−][src]Crate lib3dmol
Lib3Dmol
Lib3Dmol
is a library to parser, filter, create, edit and convert molecules in PDB format.
It provide functions to filter atoms according to text pattern matching, compute distances between structures and sub-structures.
A file is represented as a [Structure
]
You can create a [Structure] by parsing with [read_pdb
] function. Then you can add filters on your Structure.
And save it with write_pdb function.
Examples
use lib3dmol::*; fn main() { let my_prot = parse_pdb("tests/tests_file/5jpq.pdb", "5jpq"); println!("Prot : {} \nn chain: {}\nn res: {}\nn atom: {}", my_prot.name, my_prot.get_number_chain(), my_prot.get_number_residue(), my_prot.get_number_atom()); println!("Reduce protein"); let chain_a = my_prot.select_atoms("chain a").unwrap(); println!("Prot : {} \nn chain: {}\nn res: {}\nn atom: {}", chain_a.name, chain_a.get_number_chain(), chain_a.get_number_residue(), chain_a.get_number_atom()); }
Modules
build | Build molecules according to a set of existing molecules. This can be Amino Acid, Nucleid Acid or Lipid.
Used to test functions or to build examples. It return a [ |
parser | Functions to parse files or text and create [ |
structures | |
tools | Various functions to compute distances, apply modifications on structures, extract sequences, ... |
writer |