MDEncoder

MDEncoder is a python package, based on Keras and Tensorflow, for dimensionality reduction in molecular simulation data.

Installation

1. Clone this project into your local path (e.g. /path/to/directory), use the following commands:

cd /path/to/directory
git clone https://github.com/alanklam/MDEncoder.git MDEncoder

2. Install the package to your local computer:

cd /path/to/directory/MDEncoder
pip install -e .

Tutorial

Please refer to the Jupyter notebook files under the examples folder in this repository.