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Open Source Science

https://github.com/kjappelbaum/moffragmentor

Split a MOF into its building blocks.

https://github.com/kjappelbaum/moffragmentor

Science Score: 10.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ○
    codemeta.json file
  • ○
    .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    1 of 5 committers (20.0%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (16.2%) to scientific vocabulary

Keywords

graph materials-science metal-organic-frameworks mof

Keywords from Contributors

archive-webpage dice-roller genetic-algorithm symbolic symbolic-regression hack autograder numeric napari weather
Last synced: 6 months ago · JSON representation

Repository

Split a MOF into its building blocks.

Basic Info
Statistics
  • Stars: 22
  • Watchers: 2
  • Forks: 0
  • Open Issues: 30
  • Releases: 0
Topics
graph materials-science metal-organic-frameworks mof
Created about 5 years ago · Last pushed about 3 years ago
Metadata Files
Readme Changelog Contributing License Code of conduct

README.md

Tests PyPI PyPI - Python Version PyPI - License Documentation Status Code style: black

💪 Getting Started

python mof = MOF.from_cif('tests/test_files/HKUST-1.cif')

Fragment the MOF

python fragments = mof.fragment()

If you are in a Jupyter notebook you can visualize the components.

python fragments.linkers[0].show_molecule()

python fragments.nodes[0].show_molecule()

You can also search PubChem for the building blocks

python fragments.linkers[0].search_pubchem()

To get the RCSR code run

python fragments.net_embedding.rcsr_code

🚀 Installation

To install the latest release run

bash pip install moffragmentor

To install the development version run

bash 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).

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:

👐 Contributing

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

⚖️ License

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

💰 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.

Owner

  • Name: Kevin M Jablonka
  • Login: kjappelbaum
  • Kind: user
  • Location: Germany

GitHub Events

Total
  • Issues event: 1
  • Watch event: 2
  • Issue comment event: 1
Last Year
  • Issues event: 1
  • Watch event: 2
  • Issue comment event: 1

Committers

Last synced: 7 months ago

All Time
  • Total Commits: 285
  • Total Committers: 5
  • Avg Commits per committer: 57.0
  • Development Distribution Score (DDS): 0.109
Past Year
  • Commits: 0
  • Committers: 0
  • Avg Commits per committer: 0.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Kevin M. Jablonka k****a@e****h 254
deepsource-autofix[bot] 6****] 22
Kevin Jablonka 3****m 7
github-actions[bot] 4****] 1
DeepSource Bot b****t@d****o 1
Committer Domains (Top 20 + Academic)
deepsource.io: 1 epfl.ch: 1

Issues and Pull Requests

Last synced: 7 months ago

All Time
  • Total issues: 72
  • Total pull requests: 29
  • Average time to close issues: 2 months
  • Average time to close pull requests: 2 days
  • Total issue authors: 3
  • Total pull request authors: 2
  • Average comments per issue: 1.6
  • Average comments per pull request: 0.17
  • Merged pull requests: 21
  • Bot issues: 0
  • Bot pull requests: 18
Past Year
  • Issues: 1
  • Pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Issue authors: 1
  • Pull request authors: 0
  • Average comments per issue: 1.0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • kjappelbaum (70)
  • johannbrehmer (1)
  • vthost (1)
Pull Request Authors
  • deepsource-autofix[bot] (18)
  • kjappelbaum (11)
Top Labels
Issue Labels
bug (8) enhancement (6) blocking (3) wontfix (2) documentation (2) good first issue (1) net (1) help wanted (1)
Pull Request Labels

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 141 last-month
  • Total dependent packages: 1
  • Total dependent repositories: 1
  • Total versions: 7
  • Total maintainers: 1
pypi.org: moffragmentor

Splits MOFs into metal nodes and linkers.

  • Versions: 7
  • Dependent Packages: 1
  • Dependent Repositories: 1
  • Downloads: 141 Last month
Rankings
Dependent packages count: 4.7%
Stargazers count: 14.8%
Average: 19.3%
Dependent repos count: 21.7%
Downloads: 25.4%
Forks count: 29.8%
Maintainers (1)
kjappelbaum
Last synced: 6 months ago

Dependencies

.github/workflows/changelog.yml actions
  • BobAnkh/auto-generate-changelog master composite
  • actions/checkout v2 composite
.github/workflows/python_package.yml actions
  • actions/checkout v2 composite
  • s-weigand/setup-conda v1 composite
docs/environment.yml conda
  • openbabel
  • python 3.8.*