GMPP: Investigate and add whole-molecule featurisers to the model
Open
Improvement
ML
- Dominant language
- C++
- Stars
- 406
- Forks
- 134
- Avg merge
- 2d 11h
- Merged PRs (30d)
- 24
Description
Blocked by #602.
1. Check if current implementation of our Graph Molecular Properties Predictor allows to use not only atom and bond features, but also add some for the whole molecule.
2. If it's possible, add code that allows to pass list of featurisers for the whole molecule to mol2graph procedure.
3. Add `molecularWeight` as an example.
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