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1. scikit-fingerprints/scikit-fingerprints scikit-fingerprints/scikit-fingerprints Public

   Scikit-learn compatible library for molecular fingerprints and chemoinformatics

   Python 333 21

2. scikit-fingerprints/peptides_molecular_fingerprints_classification scikit-fingerprints/peptides_molecular_fingerprints_classification Public

   Code for paper "Molecular Fingerprints Are Strong Models for Peptide Function Prediction" https://arxiv.org/abs/2501.17901

   Jupyter Notebook 3 1

3. ApisTox_dataset ApisTox_dataset Public

   Code and data for paper "ApisTox: a new benchmark dataset for the classification of small molecules toxicity on honey bees" https://www.nature.com/articles/s41597-024-04232-w

   Python 5

4. MOLTOP MOLTOP Public

   Code for paper "Molecular Topological Profile (MOLTOP) - Simple and Strong Baseline for Molecular Graph Classification" https://ebooks.iospress.nl/doi/10.3233/FAIA240663

   Python 1

5. molecular_ml_workshops molecular_ml_workshops Public

   "Machine learning on molecules and molecular fingerprints" workshops, ML in PL 2024 conference

   Jupyter Notebook 12 1

6. MLOps_course_AGH MLOps_course_AGH Public

   MLOps course at AGH University of Krakow

   Jupyter Notebook 14 8