From handbooks to high-throughput: rule-based prediction of electronic absorption maxima from SMILES with ChromoPredict
Year: 2025
Type: article
Abstract: Automated Woodward–Fieser–Kuhn rule implementation bridges classical heuristics with modern predictive and interpretable machine learning tools.
Source: Digital Discovery
DOI: 10.1039/d5dd00382b
Authors: Connor Forster, Carolin Müller
Institution: Friedrich-Alexander-Universität Erlangen-Nürnberg
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4415948728