Tutorials

Runnable example notebooks live in the GitHub repository:

• 01_Beginner_Easy_Start.ipynb — the predefined, zero-configuration pipeline: SMILES and targets in, predictions out, with no separate save/load step.

• 02_Professional_Pipeline_Customization.ipynb — building a custom pipeline from individual modules (conformer generator, descriptor calculator, a MIL network, hyperparameter search).

• 03_Key_Instance_Detection.ipynb — identifying which conformer drives a prediction, and checking those guesses against a benchmark with known correct answers.