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

Han, Y. Q.; Steinbeck, C.

doi:10.1021/ci034132y

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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: https://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