Navigate the natural products chemical space with Machine Learning.
pip install napr
# For the latest version
# pip install -U napr| Notebook | What it covers |
|---|---|
| Terpene-explore | Exploratory analysis of the COCONUT terpene dataset |
| Terpene-classification | Classification of terpenes with kNN, random forest & XGBoost methods |
Run the tests:
pytestPRs welcome at all experience levels.
Hosseini, M.; Pereira, D.M. The Chemical Space of Terpenes: Insights from Data Science and AI. Pharmaceuticals 2023, 16, 202. https://doi.org/10.3390/ph16020202