Quantum Skin Toxicant Database

This repository contains the dataset accompanying our publication, featuring highly accurate quantum chemical descriptors and 3D molecular geometries for an initial library of 3,347 chemical compounds relevant to skin toxicity (sensitization, irritation, and corrosion). Through a rigorous multi-level quality control and frequency analysis, exactly 2,770 compounds successfully completed the full thermodynamic cycle to yield a standard oxidation potential ($E_{ox}$). [Version 2 Update] The README.md file has been updated to accurately reflect the internal directory structure (e.g., adding the data/ prefix to the corresponding file paths) to improve data accessibility and clarity for users. The raw data and computational results remain completely unchanged.