Reaction-network is a Python package for synthesis planning and predicting chemical reaction pathways in inorganic materials synthesis.
Project description
Reaction Network (rxn_network) is a Python package for synthesis planning and predicting chemical reaction pathways in inorganic materials synthesis.
Installation
We recommend installing using pip:
pip install -U reaction-network
The package will then be installed under the name rxn_network. The Materials Project
API is not installed by default; to install it, run: pip install -U mp-api.
Note As of version 7.0 and beyond, the
reaction-networkpackage no longer usesgraph-tool. All network functionality is now implemented usingrustworkx. This means it is no longer required to complete any extra installations.
Tutorials
The examples folder contains two (2) demonstration notebooks:
- 1_enumerators.ipynb: how to enumerate reactions from a set of entries; running enumerators using jobflow
- 2_networks.ipynb: how to build reaction networks from a list of enumerators and entries; how to perform pathfinding to recommend balanced reaction pathways; running reaction network analysis using jobflow
Citation
If you use this code in your work, please consider citing the following paper (see
CITATION.bib):
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
Built Distribution
File details
Details for the file reaction-network-8.0.2.tar.gz.
File metadata
- Download URL: reaction-network-8.0.2.tar.gz
- Upload date:
- Size: 553.7 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.2 CPython/3.9.18
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | a85043ad6e294b4b0ad751cf048cdc7504caf3b2b1a48b4da0c79d02deb08ef6 |
|
| MD5 | 575b9ad17947862c8f05d8e5cf3c1a27 |
|
| BLAKE2b-256 | d786a124bc089fd7c8392ef95d447606fc13031d579a48613b9d9f13f46e7899 |
File details
Details for the file reaction_network-8.0.2-py3-none-any.whl.
File metadata
- Download URL: reaction_network-8.0.2-py3-none-any.whl
- Upload date:
- Size: 574.9 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.2 CPython/3.9.18
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 8ced04aba86944dad97b168f477602f1d0b933824f8b984c95d0cf0fa3b84f60 |
|
| MD5 | 5d931ed97eb53ac066bbd44ff6ef8c67 |
|
| BLAKE2b-256 | b62eeb30164c1f453250850640013969608fbd20d595aae5986b04092f89eef7 |
