pKalculator: A p predictor for C-H bonds.

Determining the p values of various C-H sites in organic molecules offers valuable insights for synthetic chemists in predicting reaction sites. As molecular complexity increases, this task becomes more challenging. This paper introduces pKalculator, a quantum chemistry (QM)-based workflow for automatic computations of C-H p values, which is used to generate a training dataset for a machine learning (ML) model.