Unveiling similarities and differences in oxidation processes of oxidants and derived reactive oxygen species through machine learning interpretation of oxidation rate constants

Model construction

Visualization

The workflow for QSAR models construction and evaluation, applicability domain and model interpretation. Visualization for model interpretation. (.OH as an example for all processes)

Visualization for workflow. (.OH as an example for all processes)

Code Editor for The workflow.ipynb

Code Editor for viz.R

Calculation for Morgan and MACCS molecular fingerprints

Calculation for CDK, Ext, Graph, Estate, Pub, Sub, SubC, KR, KRC, AP2D, and AP2DC molecular fingerprints.

Construction of models SVM, KNN, DT, RF, and GBDT.

Construction of model XGB.

Optimization of hyperparameter.

Interpretation of models.