Examples

Here you can learn about scikit-fingerprints and molecular fingerprints in general with practical examples. All are available as Jupyter Notebooks on GitHub.

If you are completely new to molecular ML and molecular fingerprints, you may be also interested in our molecular ML workshops. They introduce RDKit, scikit-fingerprints and their applications from the ground up.

Examples and tutorials

• Introduction to scikit-fingerprints
• Fingerprint types
• Molecular pipelines
• Conformers and conformational fingerprints
• Hyperparameter tuning
• Dataset splits
• Datasets and benchmarking