This release is a pre-release and may not be stable for production use.
DORAnet (Designing Optimal Reaction Avenues Network Enumeration Tool)
This is a repo containing the DORAnet network generation framework.
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Table of Contents
About The Project
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.
Built With
Getting Started
To get a local copy up and running follow these simple example steps.
Prerequisites
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.
Installation
- 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.
Usage
There are tutorials available for the core code here.
Contact
William Sprague - wsprague@u.northwestern.edu
Project Link: https://github.com/wsprague-nu/doranet
Acknowledgments
- 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
Metadata
Release files for doranet 0.5.7a1
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| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| doranet-0.5.7a1-py3-none-any.whl | Python 3 | none | any | Details for doranet-0.5.7a1-py3-none-any.whl |
Release files / doranet-0.5.7a1-py3-none-any.whl
| Download URL | doranet-0.5.7a1-py3-none-any.whl |
|---|---|
| Size | 1.2 MB |
| Tags | Python 3 |
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