[−][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::parser; let my_structure = parser::read_pdb("tests/tests_file/f2.pdb", "Protein f2"); println!("Structure name: {} Number of chain: {} Number of residue: {} Number of atom: {}", my_structure.name, my_structure.get_chain_number(), my_structure.get_residue_number(), my_structure.get_atom_number()); // 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.get_chain_number(), backbone.get_residue_number(), backbone.get_atom_number());
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 |