Splits MOFs into metal nodes and linkers.
💪 Getting Started
mof = MOF.from_cif('tests/test_files/HKUST-1.cif')
Fragment the MOF
fragments = mof.fragment()
If you are in a Jupyter notebook you can visualize the components.
You can also search PubChem for the building blocks
To get the RCSR code run
To install the latest release run
pip install moffragmentor
To install the development version run
pip install git+https://github.com/kjappelbaum/moffragmentor.git
You need to have
openbabel installed which you can install with
conda install -c conda-forge openbabel.
As a utility, you can also run
bash create_conda.sh to create a conda environment with all dependencies.
Note that you might want to change the name of the name of the environment (defaults to
moffragmentor in the MOF decomposition tool landscape
While moffragmentor has some unique features, it might not be the right tool for your task. Due to some design choices (having a pymatgen representation of all fragments and the net) it is relatively slow in the current implementation (though there are obvious ways for fixing this).
Therefore, we encourage you to also consider alternative tools:
Contributions, whether filing an issue, making a pull request, or forking, are appreciated. See CONTRIBUTING.rst for more information on getting involved.
The code in this package is licensed under the MIT License.
The research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement 666983, MaGic), by the NCCR-MARVEL, funded by the Swiss National Science Foundation, and by the Swiss National Science Foundation (SNSF) under Grant 200021_172759.
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