Machine Learning on Molecules and Molecular Fingerprints

"Machine Learning on Molecules and Molecular Fingerprints" workshops, ML in PL 2024 conference

Presentation slides are available here.

Jupyter Notebooks with exercises:

For solutions to the exercises, see the "_solution.ipynb" files, i.e.:

Name		Name	Last commit message	Last commit date
Latest commit History 30 Commits
data		data
01_rdkit_intro.ipynb		01_rdkit_intro.ipynb
01_rdkit_intro_solution.ipynb		01_rdkit_intro_solution.ipynb
02_molecular_property_prediction.ipynb		02_molecular_property_prediction.ipynb
02_molecular_property_prediction_solution.ipynb		02_molecular_property_prediction_solution.ipynb
03_virtual_screening.ipynb		03_virtual_screening.ipynb
03_virtual_screening_solution.ipynb		03_virtual_screening_solution.ipynb
LICENSE		LICENSE
README.md		README.md
lecture_slides.pdf		lecture_slides.pdf
poetry.lock		poetry.lock
pyproject.toml		pyproject.toml
requirements.txt		requirements.txt

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