{"id":19274630,"url":"https://github.com/kjappelbaum/moffragmentor","last_synced_at":"2025-07-14T06:01:49.553Z","repository":{"id":58158192,"uuid":"333360371","full_name":"kjappelbaum/moffragmentor","owner":"kjappelbaum","description":"Split a MOF into its building blocks.","archived":false,"fork":false,"pushed_at":"2022-12-24T08:40:40.000Z","size":6521,"stargazers_count":22,"open_issues_count":30,"forks_count":0,"subscribers_count":2,"default_branch":"main","last_synced_at":"2025-07-06T23:45:03.991Z","etag":null,"topics":["graph","materials-science","metal-organic-frameworks","mof"],"latest_commit_sha":null,"homepage":"https://moffragmentor.readthedocs.io/en/latest/","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/kjappelbaum.png","metadata":{"files":{"readme":"README.md","changelog":"CHANGELOG.md","contributing":"CONTRIBUTING.rst","funding":null,"license":"LICENSE","code_of_conduct":"CODE_OF_CONDUCT.md","threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null}},"created_at":"2021-01-27T08:58:17.000Z","updated_at":"2025-02-06T10:42:33.000Z","dependencies_parsed_at":"2023-01-30T20:31:49.069Z","dependency_job_id":null,"html_url":"https://github.com/kjappelbaum/moffragmentor","commit_stats":null,"previous_names":[],"tags_count":6,"template":false,"template_full_name":"fastai/nbdev_template","purl":"pkg:github/kjappelbaum/moffragmentor","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/kjappelbaum%2Fmoffragmentor","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/kjappelbaum%2Fmoffragmentor/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/kjappelbaum%2Fmoffragmentor/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/kjappelbaum%2Fmoffragmentor/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/kjappelbaum","download_url":"https://codeload.github.com/kjappelbaum/moffragmentor/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/kjappelbaum%2Fmoffragmentor/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":265248156,"owners_count":23734173,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["graph","materials-science","metal-organic-frameworks","mof"],"created_at":"2024-11-09T20:46:46.754Z","updated_at":"2025-07-14T06:01:48.769Z","avatar_url":"https://github.com/kjappelbaum.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"\n\u003cp align=\"center\"\u003e\n  \u003cimg src=\"https://github.com/kjappelbaum/moffragmentor/raw/main/docs/source/_static/logo.png\" height=\"100\"\u003e\n\u003c/p\u003e\n\u003cp align=\"center\"\u003e\n    \u003ca href=\"https://github.com/kjappelbaum/moffragmentor/actions?query=workflow%3Apython_package\"\u003e\n        \u003cimg alt=\"Tests\" src=\"https://github.com/kjappelbaum/moffragmentor/actions/workflows/python_package.yml/badge.svg\" /\u003e\n    \u003c/a\u003e\n    \u003ca href=\"https://pypi.org/project/moffragmentor\"\u003e\n        \u003cimg alt=\"PyPI\" src=\"https://img.shields.io/pypi/v/moffragmentor\" /\u003e\n    \u003c/a\u003e\n    \u003ca href=\"https://pypi.org/project/moffragmentor\"\u003e\n        \u003cimg alt=\"PyPI - Python Version\" src=\"https://img.shields.io/pypi/pyversions/moffragmentor\" /\u003e\n    \u003c/a\u003e\n    \u003ca href=\"https://github.com/kjappelbaum/moffragmentor/blob/main/LICENSE\"\u003e\n        \u003cimg alt=\"PyPI - License\" src=\"https://img.shields.io/pypi/l/moffragmentor\" /\u003e\n    \u003c/a\u003e\n    \u003ca href='https://moffragmentor.readthedocs.io/en/latest/?badge=latest'\u003e\n        \u003cimg src='https://readthedocs.org/projects/moffragmentor/badge/?version=latest' alt='Documentation Status' /\u003e\n    \u003c/a\u003e\n    \u003ca href='https://github.com/psf/black'\u003e\n        \u003cimg src='https://img.shields.io/badge/code%20style-black-000000.svg' alt='Code style: black' /\u003e\n    \u003c/a\u003e\n\u003c/p\u003e\n\n## 💪 Getting Started\n\n```python\nmof = MOF.from_cif('tests/test_files/HKUST-1.cif')\n```\n\nFragment the MOF\n\n```python\nfragments = mof.fragment()\n```\n\nIf you are in a Jupyter notebook you can visualize the components.\n\n```python\nfragments.linkers[0].show_molecule()\n```\n\n```python\nfragments.nodes[0].show_molecule()\n```\n\nYou can also search PubChem for the building blocks \n\n```python\nfragments.linkers[0].search_pubchem()\n```\n\nTo get the [RCSR code](http://rcsr.anu.edu.au/nets) run\n\n\n```python\nfragments.net_embedding.rcsr_code\n```\n\n## 🚀 Installation\n\nTo install the latest release run \n\n```bash \npip install moffragmentor\n```\n\nTo install the development version run \n\n```bash\npip install git+https://github.com/kjappelbaum/moffragmentor.git\n```\n\nYou need to have `openbabel` installed which you can install with `conda install -c conda-forge openbabel`. \n\nAs a utility, you can also run `bash create_conda.sh` to create a conda environment with all dependencies.\nNote that you might want to change the name of the name of the environment (defaults to `moffragmentor`).\n\n\n## moffragmentor in the MOF decomposition tool landscape\n\nWhile 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). \n\nTherefore, we encourage you to also consider alternative tools: \n\n- [mofid](https://github.com/snurr-group/mofid)\n- [mBUD](https://github.com/gdev7/mBUD)\n\n\n\n## 👐 Contributing\n\nContributions, whether filing an issue, making a pull request, or forking, are appreciated. See\n[CONTRIBUTING.rst](https://github.com/kjappelbaum/moffragmentor/blob/main/CONTRIBUTING.rst) for more information on getting involved.\n\n\n### ⚖️ License\n\nThe code in this package is licensed under the MIT License.\n\n\n### 💰 Funding\n\nThe research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme ([grant agreement 666983, MaGic](https://cordis.europa.eu/project/id/666983)), by the [NCCR-MARVEL](https://www.nccr-marvel.ch/), funded by the Swiss National Science Foundation, and by the Swiss National Science Foundation (SNSF) under Grant 200021_172759.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fkjappelbaum%2Fmoffragmentor","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fkjappelbaum%2Fmoffragmentor","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fkjappelbaum%2Fmoffragmentor/lists"}