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NOEL Philippe
pdbparser
Commits
2f3dad14
Commit
2f3dad14
authored
Nov 30, 2018
by
NOEL Philippe
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Add Readme + version 0.0.1
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Cargo.toml
View file @
2f3dad14
[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"
]
...
...
README.md
0 → 100644
View file @
2f3dad14
# 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 : {}
\n
n chain: {}
\n
n res: {}
\n
n 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 : {}
\n
n chain: {}
\n
n res: {}
\n
n 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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