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

   Scikit-learn compatible library for molecular fingerprints

   Python 155 13

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"

   Python

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"

   Python

4. MOLTOP MOLTOP Public

   Code for paper "Molecular Topological Profile (MOLTOP) - Simple and Strong Baseline for Molecular Graph Classification"

   Python 1

5. LTP LTP Public

   Code for paper "Strengthening topological baselines for graph classification using Local Topological Profile"

   Jupyter Notebook 6 4

6. molecular_ml_workshops molecular_ml_workshops Public

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

   Jupyter Notebook 2