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Free keywords:
Automated structure elucidation
C-13 nmr-spectra
Genetic algorithms
Information-system
Organic-molecules
Natural-products
Design
Search
Spectroscopy
Generation.
Chemistry in Current Contents(R)/Physical, Chemical & Earth
Sciences.
Abstract:
An evolutionary algorithm (EA) using a graph-based data structure to explore the molecular constitution space is presented. The EA implementation proves to be a promising alternative to deterministic approaches to the problem of computer-assisted struct