sailfish009/lightdock-rust

A Rust implementation of the LightDock macromolecular docking software

LightDock-Rust

A Rust implementation of the LightDock macromolecular software with the DFIRE scoring function.

Installation

1. Clone this repository:

git clone https://github.com/lightdock/lightdock-rust.git

2. Compile it with Rust (you may install Rust using rustup):

cd lightdock-rust
cargo build --release

Examples

Several examples can be found in the example folder.

1k4c

cd example/1k4c
cp -R ../../data .
time ../../target/release/lightdock-rust setup.json initial_positions_0.dat 100 dfire

...

real    4m27.412s
user    4m21.112s
sys     0m1.595s

1ppe

cd example/1ppe
cp -R ../../data .
time ../../target/release/lightdock-rust setup_1ppe.json initial_positions_0.dat 100 dfire

...

real    0m11.923s
user    0m11.151s
sys     0m0.484s

2uuy

cd example/2uuy
cp -R ../../data .
time ../../target/release/lightdock-rust setup.json initial_positions_0.dat 100 dfire

...

real    0m20.868s
user    0m19.692s
sys     0m1.070s

1czy

cd example/1czy
cp -R ../../data .
time ../../target/release/lightdock-rust setup.json initial_positions_0.dat 100 dfire

...

real    0m20.868s
user    0m19.692s
sys     0m1.070s