I like the idea of having notebooks to illustrate use cases.
Here I list some possible notebooks:
- Loading a new chemical library (as illustrated by ChemistriX).
- Signature reversion of Alzheimer's-related traits.
- 2D projections of small compound collections, and straightforward characterization
- Signature mimicking of bio-drugs
- Supervised learning inspired by MoleculeNet.
@oguitart please let me know when you are ready for this and we will try to do this together. As an inspiration, the deepchem library has some excellent notebooks.