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bojunliu0818 authored Jun 21, 2024
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Expand Up @@ -8,29 +8,55 @@ Identifying transitional states is crucial for understanding protein conformatio

![figure](./docs/figs/fig1.png)

## System requires

The software package can be installed and runned on Linux, Windows, and MacOS (x86_64)

Dependency of Python and Python packages:

(versions that has been previously tested on are also listed below, other versions should work the same)

```bash
python == 3.9
numpy == 1.26.1
scipy == 1.11.4
torch == 1.13.1
tqdm == 4.66.1
```
The required python packages with the latest versions will be automatically installed if these python packages are not already present in your local Python environment.

## Installation from sources

The source code can be installed with a local clone:

The most time-consuming step is the installation of PyTorch (especially cuda version) and the whole installation procedure takes around 5 mins to complete at a local desktop.

```bash
git clone https://github.com/xuhuihuang/ts-dart.git
```

```bash
python -m pip install ./ts-dart
```

## Quick start

### Start with jupyter notebook

Check this file:
Check these two files for the demo:

```
./ts-dart/example/muller-example.ipynb
```

```
./ts-dart/example/quadruple-well-example.ipynb
```

### Start with python script (Linux)

The whole training procedure of the following demo on i9-10900k cpu takes around 30mins to complete at a local desktop.

```sh
python ./ts-dart/scripts/train_tsdart.py \
--seed 1 \
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