GitHub - marco-foscato/chem_tutorial

An Introduction to Cheminformatics and Machine Learning

Jupyter notebooks to accompany my introductory tutorial on Cheminformatics and Machine Learning.

Name		Name	Last commit message	Last commit date
Latest commit History 18 Commits
.gitignore		.gitignore
2021_08_19_Chem_Tutorial.pdf		2021_08_19_Chem_Tutorial.pdf
LICENSE		LICENSE
README.md		README.md
apt.txt		apt.txt
curated-solubility-dataset.csv		curated-solubility-dataset.csv
delaney.csv		delaney.csv
environment.yml		environment.yml
example_compounds.sdf		example_compounds.sdf
mol_formula.csv		mol_formula.csv
solubility_data_ok.csv		solubility_data_ok.csv
tutorial_01_rdkit.ipynb		tutorial_01_rdkit.ipynb
tutorial_02_pandas.ipynb		tutorial_02_pandas.ipynb
tutorial_03_eda.ipynb		tutorial_03_eda.ipynb
tutorial_04_decision_tree.ipynb		tutorial_04_decision_tree.ipynb
tutorial_05_ml_model.ipynb		tutorial_05_ml_model.ipynb

Provide feedback