This Zenodo record provides the curated dataset and reproducible code used in the study on degree-based Prodeg descriptors for quantitative structure–property relationship (QSPR) modeling of physicochemical properties. Files in this record ProdegQSPRdatasetChemeo₂026-01-07ᵥ1. xlsxCurated QSPR dataset for n=90 organic compounds (aromatic-carboxylate series), including molecular identifiers (molecular name, InChI, InChIKey, molecular formula, canonical SMILES), four degree-based Prodeg descriptors (Z−1/2, IP, IP‾, MPI), and physicochemical endpoints compiled from Cheméo. ip-prodeg-index-qspr. ipynbModel benchmarking notebook implementing the full QSPR workflow, including the Kennard–Stone external split (80: 20), training-only preprocessing, 5-fold cross-validation and hyperparameter tuning, final refit on the training set, and evaluation on the fixed external test set. Reported metrics include R², RMSE, and MAE. ProdegIndicescalculation. ipynbThe descriptor computation notebook is used to calculate the Prodeg indices (Z−1/2, IP, IP‾, MPI) from hydrogen-suppressed molecular graphs. Data provenance Physicochemical property values were compiled from Cheméo (https: //www. chemeo. com/) on 07 Jan 2026 (units as reported). The curated dataset includes record identifiers, and additional figures/tables are provided in the associated supplementary materials of the study.
Alsharafi et al. (Wed,) studied this question.