Quantum Skin Toxicant Database
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资源简介：
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 ($E_{ox}$).A
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Zenodo创建时间：
2026-06-09
