Scikit-fingerprints: Python library for scikit-learn compatible molecular fingerprints and chemoinformatics
We present scikit-fingerprints, a comprehensive, fully scikit-learn compatible library for molecular machine learning in Python, based on RDKit. Molecular fingerprints and related functionalities are workhorses of chemoinformatics, yet the widely used open-source frameworks are not compatible with the wider Python machine learning ecosystem based on scikit-learn conventions. scikit-fingerprints closes this gap, bringing molecular fingerprints, molecular filters, similarity and distance measures, applicability domain estimation, data splitting strategies, and more under a single, familiar interface. Scikit-learn compatibility means that an entire chemoinformatics workflow, from a raw SMILE...
| Authors | Jakub Adamczyk, Adam Staniszewski |
|---|---|
| Primary category | cs.LG |
| Published | 3 August 2026 |
| Last updated at source | 21 September 2026 |
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