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

   Scikit-learn compatible library for molecular fingerprints

   Python 133 10

2. ApisTox_dataset ApisTox_dataset Public

   ApisTox - dataset of pesticide toxicity to honey bees

   Python

3. MOLTOP MOLTOP Public

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

   Python 1

4. LTP LTP Public

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

   Jupyter Notebook 6 4

5. graph_representation_learning_workshops graph_representation_learning_workshops Public

   "Graph Representation Learning and Graph Classification" workshops, ML in PL 2023 conference

   Jupyter Notebook 7 2

6. molecular_ml_workshops molecular_ml_workshops Public

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

   Jupyter Notebook 2