Reaction-network is a Python package for predicting likely inorganic chemical reaction pathways using graph theory.
Project description
Reaction network (rxn-network) is a Python package for predicting chemical reaction pathways in solid-state materials synthesis using graph theory.
Installing rxn-network
The rxn-network package has several dependencies, most of which can be installed through PyPI. However, graph-tool must be installed through a more customized method; please see https://graph-tool.skewed.de/ for more details. We recommend the following installation procedure to create a new conda environment:
conda create -n gt python=3.9
And then install graph-tool through conda-forge:
conda install -c conda-forge graph-tool
To install an editable version of the rxn-network code, simply download (clone) the code from this repository, navigate to its directory in terminal, and then run the following command to install the requirements:
pip install -r requirements.txt
And then to finally install an editable version of the package:
pip install -e .
Demo
:warning: The demo notebook has not been updated for the new reaction network structure and is currently not operational :warning:
How to cite rxn-network
The following paper explains the methodology of the rxn-network package:
McDermott, M. J., Dwaraknath, S. S., and Persson, K. A. (2021). A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis. Nature Communications, 12(1). https://doi.org/10.1038/s41467-021-23339-x
Acknowledgements
This work was supported as part of GENESIS: A Next Generation Synthesis Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award Number DE-SC0019212.
Learn more about the GENESIS EFRC here: https://www.stonybrook.edu/genesis/
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
File details
Details for the file reaction-network-2.0.3.tar.gz.
File metadata
- Download URL: reaction-network-2.0.3.tar.gz
- Upload date:
- Size: 696.6 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.4.2 importlib_metadata/4.6.3 pkginfo/1.7.1 requests/2.26.0 requests-toolbelt/0.9.1 tqdm/4.62.0 CPython/3.9.6
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | ccdcb0dc378319fb1b1295acfa97959c5ebe1c8f72255b52bf8761e666a3d195 |
|
| MD5 | 1650179616d5a4fe23c0a5c2d627562f |
|
| BLAKE2b-256 | a2f96ebc22ce29a6b1087d1d04689e6a33571d658423c7849db05b02bd0141ab |
