ChromoPredict
From Empirical Rules to Digital Predictions of ππ* Absorption Maxima
What happens when the wisdom of mid-20th-century chemists meets today’s digital tools? In our recent work, we revisited and digitized the classical empirical rules of Woodward, Fieser, and Kuhn to predict ππ* absorption maxima directly from molecular structure. By translating their additive principles into a modern cheminformatics workflow, we provide a low-cost and interpretable alternative to computationally demanding quantum chemical or machine learning methods. The approach bridges historical chemical intuition with contemporary computational tools, offering a transparent and educationally valuable framework for early-stage molecular design.