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Journal Article

Evolutionary-algorithm-based strategy for computer-assisted structure elucidation

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Han,  Y. Q.
Department of Bioorganic Chemistry, MPI for Chemical Ecology, Max Planck Society;

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Steinbeck,  C.
Department of Bioorganic Chemistry, MPI for Chemical Ecology, Max Planck Society;

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Citation

Han, Y. Q., & Steinbeck, C. (2004). Evolutionary-algorithm-based strategy for computer-assisted structure elucidation. Journal of Chemical Information and Computer Sciences, 44(2), 489-498. doi:10.1021/ci034132y.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0012-A049-0
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