I posted some code about DGL before. Recently DGL team published life science focused package DGL life sci. It seems almost as same as DGL but code is well organized. User can install the package from conda!
And I got some comments about my attentive FP example.
So I tried to use new DGL-LS and build attentive fp model.
Now 11:10PM in Japan so I’m so sleepy… So I just pasted my jupyter notebook and go to bed Zzzzzzzz.
I added color bar in drawing code.
The code always normalize atom weight and coloring it so I think range of weight is always 0 – 1.
I felt that the package will be good starting point of chemoinformatics. And some new functions are implemented. I’ll check and play them.