Prodeg Type Shannon Graph Entropies with Closed Forms Bounds and QSPR Modeling: Reproducibility Package

This Zenodo record contains the complete reproducibility package associated with the accepted article “Prodeg Type Shannon Graph Entropies with Closed Forms Bounds and QSPR Modeling”, accepted for publication in Scientific Reports. The package provides the curated antibacterial descriptor dataset and the Jupyter notebook used for descriptor analysis, correlation studies, dimensionality reduction, and QSPR modeling. The dataset contains ChEMBL-derived antibacterial compound records together with physicochemical descriptors, RDKit descriptors, classical information/complexity descriptors, and Prodeg-type degree-based Shannon graph entropy descriptors, including E_IP(C_i), E_MP(C_i), and E_YP(C_i). The notebook reproduces the data loading, preprocessing, descriptor-block comparisons, correlation analyses, PCA visualization, model training, cross-validation, and performance plots used in the article. The files are intended to support transparent peer verification, reproducibility, and reuse of the computational workflow. The original bioactivity records are publicly available from the ChEMBL database.