ChromoPredict (v1)

ChromoPredict

This release provides a Python-based implementation of digitized and extended Woodward-Fieser-Kuhn rules for predicting electronic absorption maxima (λ_max) directly from SMILES input.

The tool enables low-cost, interpretable predictions of ππ* transition energies for three compound classes:

• α,β-Unsaturated carbonyl compounds (refined rule set)
• dienes and polyenes
• 3,4,6-substituted coumarin derivatives (newly defined rules)