https://github.com/kjappelbaum/find_rod_mofs

filter structures with metal channels out of structural databases
https://github.com/kjappelbaum/find_rod_mofs

Last synced: about 1 month ago
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filter structures with metal channels out of structural databases

• Host: GitHub
• URL: https://github.com/kjappelbaum/find_rod_mofs
• Owner: kjappelbaum
• Created: 2019-04-17T13:32:01.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2024-08-26T22:51:31.000Z (4 months ago)
• Last Synced: 2024-08-27T01:40:46.236Z (4 months ago)
• Language: Jupyter Notebook
• Size: 7.59 MB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 3
• Metadata Files:
  • Readme: README.md

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README

        
# filter_metal_channels

Experimental tool to filter out structures with 'metal channels' from structural databases.

If uses a pretty naive geometric analysis and I tried to implement some naive optimizations using numba's jit and vectorization.

If the structures come from the CSD, one can also use this library to parse for some bibliometric information.

## Usage

## Data

Some results for parsing the CSD release from May 2019 are in `data`.