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Updated README
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brianjimenez committed Jan 20, 2022
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# LightDock-Rust

A Rust implementation of the [LightDock](https://lightdock.org) macromolecular software with the DFIRE scoring function.
A Rust implementation of the [LightDock](https://lightdock.org) macromolecular software with the DFIRE and DNA scoring functions.

## Installation
1. Clone this repository:
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|:---------------------------|
| 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` |

### 1k4c
### 1k4c (Membrane docking)

```
cd example/1k4c
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sys 0m0.717s
```

### 1ppe
### 1ppe (protein docking)

```
cd example/1ppe
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sys 0m0.271s
```

### 2uuy
### 2uuy (protein docking)

```
cd example/2uuy
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sys 0m0.621s
```

### 1czy
### 1czy (protein-peptide docking)

```
cd example/1czy
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sys 0m1.070s
```

### 1azp (protein-nucleic docking)

```
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
```

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