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https://github.com/kjappelbaum/mofcolorizer

Last synced: about 1 month ago
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Host: GitHub
URL: https://github.com/kjappelbaum/mofcolorizer
Owner: kjappelbaum
License: gpl-3.0
Created: 2020-06-08T20:40:19.000Z (over 4 years ago)
Default Branch: master
Last Pushed: 2021-07-22T21:51:02.000Z (over 3 years ago)
Last Synced: 2023-10-20T21:01:01.600Z (about 1 year ago)
Language: Python
Size: 756 KB
Stars: 2
Watchers: 3
Forks: 0
Open Issues: 2
Metadata Files:
- Readme: README.md
- License: LICENSE

Awesome Lists containing this project

README

![image](static/logo.png)
Dash app that uses ML to predict the color of MOFs.

The current implementation uses a gradient boosted decision tree with quantile loss and RACs together with additional descriptors of the linkers as features.

The original model was trained using features derived from linker SMILES that we extracted using the MOFid code. As this can be done with the molsimplify code, we change this part in a future release (but keep an initial implementation with MOFid for consistency reasons, as we didn't test that the SMILES are identical between MOFid and molsimplify).