mofdscribe 0.0.8

Featurizing metal-organic frameworks (MOFs) made simple! This package builds on the power of matminer to make featurization of MOFs as easy as possible. Now, you can use features that are mostly used for porous materials in the same way as all other matminer featurizers. mofdscribe additionally includes routines that help with model validation.

💪 Getting Started

from mofdscribe.featurizers.chemistry import RACS
from pymatgen.core import Structure

structure = Structure.from_file(<my_cif.cif>)
featurizer = RACS()
racs_features = featurizer.featurize(structure)

🚀 Installation

While we are in the process of trying to make mofdscribe work on all operating system (we're waiting for conda recipies getting merged), it is currently not easy on Windows (and there might be potential issues on ARM-based Macs). For this reason, we recommend installing mofdscribe on a UNIX machine.

To install in development mode, use the following:

git clone git+https://github.com/kjappelbaum/mofdscribe.git
cd mofdscribe
pip install -e .

if you want to use all utilities, you can use the all extra: pip install -e ".[all]"

We depend on many other external tools. Most external tools are automatically installed if you install mofdscribe via conda:

conda install -c conda-forge mofdscribe

👐 Contributing

Contributions, whether filing an issue, making a pull request, or forking, are appreciated. See CONTRIBUTING.rst for more information on getting involved.

👋 Attribution

⚖️ License

The code in this package is licensed under the MIT License.

📖 Citation

See the ChemRxiv preprint.

@article{Jablonka_2022,
    doi = {10.26434/chemrxiv-2022-4g7rx},
    url = {https://doi.org/10.26434%2Fchemrxiv-2022-4g7rx},
    year = 2022,
    month = {sep},
    publisher = {American Chemical Society ({ACS})},
    author = {Kevin Maik Jablonka and Andrew S. Rosen and Aditi S. Krishnapriyan and Berend Smit},
    title = {An ecosystem for digital reticular chemistry}
}

💰 Funding

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.

🍪 Cookiecutter

This package was created with @audreyfeldroy's cookiecutter package using @cthoyt's cookiecutter-snekpack template.

🛠️ For Developers

tox

tox -e finish