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README.md

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# LightDock-Rust
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A Rust implementation of the [LightDock](https://lightdock.org) macromolecular software with the DFIRE scoring function.
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A Rust implementation of the [LightDock](https://lightdock.org) macromolecular software with the DFIRE and DNA scoring functions.
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## Installation
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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` |
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### 1k4c
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### 1k4c (Membrane docking)
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```
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cd example/1k4c
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sys 0m0.717s
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```
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### 1ppe
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### 1ppe (protein docking)
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```
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cd example/1ppe
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sys 0m0.271s
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```
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### 2uuy
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### 2uuy (protein docking)
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```
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cd example/2uuy
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sys 0m0.621s
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```
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### 1czy
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### 1czy (protein-peptide docking)
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```
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cd example/1czy
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sys 0m1.070s
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```
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### 1azp (protein-nucleic docking)
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```
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cd example/1azp
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time ../../target/release/lightdock-rust setup.json initial_positions_0.dat 100 dna
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...
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real 0m30.321s
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user 0m29.219s
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sys 0m0.651s
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```
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