https://github.com/bafgreat/mofstructure
A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units
https://github.com/bafgreat/mofstructure
asa inchi inchikey lcd mofstructure oms pld porosity sbu smiles
Last synced: 5 months ago
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A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units
- Host: GitHub
- URL: https://github.com/bafgreat/mofstructure
- Owner: bafgreat
- License: other
- Created: 2023-05-11T14:30:55.000Z (about 3 years ago)
- Default Branch: main
- Last Pushed: 2025-04-05T20:18:40.000Z (about 1 year ago)
- Last Synced: 2025-09-21T11:56:20.713Z (9 months ago)
- Topics: asa, inchi, inchikey, lcd, mofstructure, oms, pld, porosity, sbu, smiles
- Language: Jupyter Notebook
- Homepage: https://bafgreat.github.io/mofstructure/
- Size: 88.9 MB
- Stars: 21
- Watchers: 1
- Forks: 0
- Open Issues: 0
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Metadata Files:
- Readme: README.md
- License: LICENSE