This is a repo containing the DORAnet network generation framework.
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This project is a rework of both minedatabase and NetGen. It is intended to streamline and extend the implementation of chemical reaction network generation for research purposes. The aforementioned programs possess some weaknesses in terms of a lack of transferability, customizability, and ease of use. DORAnet is intended to solve these problems using the industry-standard molecule manipulation framework RDKit (though others can be implemented), an object-oriented approach to network generation, and a flexible dependency injection scheme which can handle low-level performance tradeoffs such as speed-memory and parallelization.
To get a local copy up and running follow these simple example steps.
You will need to the pip package manager to install DORAnet, either in a virtual environment (recommended) or in your system installation. Virtual environments can be generated using venv, Anaconda, or a package manager of your choice.
- Activate a virtual environment in a terminal (CMD/bash/etc.) using the methods provided in their documentation. Make sure that
pythonandpipare installed. - Install DORAnet using
pip.
pip install doranet- The program is now installed! If this is your first time, please proceed to the Tutorial.
There are tutorials available for the core code here.
William Sprague - [email protected]
Project Link: https://github.com/wsprague-nu/doranet
- Dr. Quan Zhang
- Dr. Manali Dhawan
- Geoffrey Bonnanzio
- Dr. Kevin Shebek
- Dr. Lauren Lopez
- Dr. Joseph Ni
- Dr. Jon Strutz
- Dr. Stefan Pate
- Prof. Linda Broadbelt
- Prof. Keith Tyo
- Prof. Brent Shanks