Readme
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.
.. image:: docs/source/logos/ligning_logo.png :width: 400px
See our documentation page_ for examples, equations used, and docstrings.
RDKit_ >= 2021.09.1: Used for constructing feasible chemical structuresNetworkx_ >= 1.4: Used for computational graph operationsPysmiles_ >= 1.0.1: Used for reading and writing smiles strings from/to graphsMatplotlib_: Used for generating plotsNumpy_: Used for vector and matrix operationsScipy_: Used for curve fittingPandas_: Used to import data from Excel or CSV filesopenpyxl_: Used by Pandas to import Excel filespytest_: Used for unit tests.. _documentation page: https://ligningraphs.readthedocs.io/en/latest/ .. _RDKit: https://www.rdkit.org/docs/Overview.html .. _Networkx: https://networkx.org/ .. _Pysmiles: https://github.com/pckroon/pysmiles .. _Matplotlib: https://matplotlib.org/ .. _Numpy: http://www.numpy.org/ .. _Scipy: https://www.scipy.org/ .. _Pandas: https://pandas.pydata.org/ .. _openpyxl: https://openpyxl.readthedocs.io/en/stable/ .. _pytest: https://docs.pytest.org/en/stable/
Install using pip (see documentation for full instructions)::
pip install ligning
Run the unit tests.
Read the documentation for tutorials and examples.
This project is licensed under the MIT License - see the LICENSE.md. file for details.
If you have a suggestion or find a bug, please post to our Issues page on GitHub.
If you are having issues, please post to our Issues page on GitHub.
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.
FAQs
Accelerated Lignin Structure Generation with Graph-based Multiscale Modeling
We found that ligning demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 1 open source maintainer collaborating on the project.
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