A Rust implementation of the LightDock macromolecular software with the DFIRE and DNA scoring functions.
- Clone this repository:
git clone https://github.com/lightdock/lightdock-rust.git
- Compile it with Rust (you may install Rust using rustup):
cd lightdock-rust
cargo build --release
Several examples can be found in the example
folder.
ℹ️ Data Path |
---|
You may set an environment variable LIGHTDOCK_DATA to point to the data folder included in this repository to avoid copying it: export LIGHTDOCK_DATA=/path/to/lightdock-rust/data |
cd example/1k4c
cp -R ../../data .
time ../../target/release/lightdock-rust setup.json initial_positions_0.dat 100 dfire
...
real 3m53.851s
user 3m52.550s
sys 0m0.717s
cd example/1ppe
cp -R ../../data .
time ../../target/release/lightdock-rust setup.json initial_positions_0.dat 100 dfire
...
real 0m9.968s
user 0m9.640s
sys 0m0.271s
cd example/2uuy
cp -R ../../data .
time ../../target/release/lightdock-rust setup.json initial_positions_0.dat 100 dfire
...
real 0m18.042s
user 0m17.123s
sys 0m0.621s
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
cd example/1azp
time ../../target/release/lightdock-rust setup.json initial_positions_0.dat 100 dna
...
real 0m30.321s
user 0m29.219s
sys 0m0.651s