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how to visualize the importance of molecules #29

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tnb1021 opened this issue Dec 8, 2022 · 1 comment

tnb1021 commented Dec 8, 2022

Hello.

I would like to visualize the importance of a molecule like "Extend Fig 10". How can I do this?

Owner

shenwanxiang commented Dec 13, 2022

Hi @tnb1021 ，

The first step is to calculate the feature importance, which is avaliabe in https://github.com/shenwanxiang/bidd-molmap/tree/master/paper/07_BACE_HPs/00_interpretation
The second step is to highlight a given molecule based on the feature importance: https://github.com/shenwanxiang/bidd-molmap/blob/master/paper/07_BACE_HPs/01_highlight/05_draw_inhibitors_highlights.ipynb

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