LigninGraphs is an open-source software package in Python to generate feasible lignin structures.
Lignin is an aromatic biopolymer found in ubiquitous sources of woody biomass such as wood and bark. Designing and optimizing lignin valorization processes requires a fundamental understanding of lignin structures. We introduce a graph-based multiscale modeling framework for lignin structure generation and visualization. The framework employs accelerated rejection-free polymerization and hierarchical Metropolis Monte Carlo optimization algorithms. It can be used to generate feasible lignin strutcures to match experimental or literature data.
Documentation
See our documentation page for examples, equations used, and docstrings.
Developers
Yifan Wang (wangyf@udel.edu)
Jake Kalscheur (jkalsch@udel.edu)
Dependencies
Python >= 3.7
RDKit >= 2021.09.1: Used for constructing feasible chemical structures
Networkx >= 1.4: Used for computational graph operations
Pysmiles >= 1.0.1: Used for reading and writing smiles strings from/to graphs
Matplotlib: Used for generating plots
Numpy: Used for vector and matrix operations
Scipy: Used for curve fitting
Pandas: Used to import data from Excel or CSV files
openpyxl: Used by Pandas to import Excel files
pytest: Used for unit tests
Getting Started
Install using pip (see documentation for full instructions):
pip install ligning
Run the unit tests.
Read the documentation for tutorials and examples.
License
This project is licensed under the MIT License - see the LICENSE.md. file for details.
Contributing
If you have a suggestion or find a bug, please post to our Issues page on GitHub.
Questions
If you are having issues, please post to our Issues page on GitHub.
Funding
This material is based upon work supported by the Department of Energy’s Office of Energy Efficient and Renewable Energy’s Advanced Manufacturing Office under Award Number DE-EE0007888-9.5.
Acknowledgements
Siyi Huang (Logo design)
Publications
1 maintainer
Metadata
1 maintainer
Release files for ligning 0.1.1
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Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| ligning-0.1.1.tar.gz | 31.3 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| ligning-0.1.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 63.3 kB
Release files / ligning-0.1.1.tar.gz
| Download URL | ligning-0.1.1.tar.gz |
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| Size | 31.3 kB |
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| Size | 32.0 kB |
| Tags | Python 3 |
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