This repository consists of a simple script with Python code to reproduce QSAR models presented in the publication:
"Predicting bioconcentration factors (BCFs) for Per- and Polyfluoroalkyl Substances (PFAS)" by Dominika Kowalska(1), Anita Sosnowska (1,2), Szymon Zdybel (1,2), Tomasz Puzyn (1,2)
- QSAR Lab, ul. Trzy Lipy 3, Gdańsk, Poland
- Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, 80-308 Gdansk, Poland
Contents:
- data.xlsx - contains data necessary to reproduce the model
- bcf_model_notebook.ipynb - simple Jupyter notebook script with Python code to reproduce the model, the script loads provided data from the xlsx file, fits models, performs predictions for the training/validation sets and generates basic statistics. These generated results are sufficient to reproduce any plot, graph and remaining statistics presented in the publication.
- LICENSE - self explanatory
- requirements.txt - lists all libraries and their versions that were used to develop QSAR model