Commit 2f3dad14 authored by NOEL Philippe's avatar NOEL Philippe

Add Readme + version 0.0.1

parent f20b7766
[package]
name = "pdbparser"
version = "0.1.0"
version = "1.0.0"
authors = ["NOEL Philippe <philippe.noel@inria.fr>"]
edition = "2018"
include = ["Cargo.toml", "src/**/*.rs", "tests/**/*.rs", "README.md"]
......
# PDBparser
**PDBparser is a library written in rust to read and select atoms in protein structure files in the [PDB format](http://www.wwpdb.org/documentation/file-format)**
## Usage
Add this to your `Cargo.toml`:
```toml
[dependencies]
pdbparser = { git = "ssh://git@gitlab.inria.fr/pnoel/pdbparser.git" }
```
and this to your crate root:
```rust
extern crate pdbparser;
```
Here's a simple example that read a pdb file in tests/tests_file
```rust
extern crate pdbparser;
use pdbpaser::*;
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());
}
```
## Todo
- [ ] : PDB Writer
- [ ] : Structure to keep informations on nucleic acid/lipid/water
- [ ] : More options to select atoms (Alpha carbon, atoms near to an other, ...)
- [ ] : Support of PDBx/mmCIF format
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