A dynamic programming algorithm for generating chemical isomers based on frequency vectors

We propose a dynamic programming algorithm that generates chemical isomers of a given chemical compound with cycles. We represent a chemical compound as a chemical graph and define its feature vector based on graph-theoretical descriptors. Our descriptors mainly consist of the occurrence of “edge-co...

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Vydáno v:	Scientific reports Ročník 15; číslo 1; s. 22214 - 30
Hlavní autoři:	Ido, Ryota, Azam, Naveed Ahmed, Zhu, Jianshen, Nagamochi, Hiroshi, Akutsu, Tatsuya
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	London Nature Publishing Group UK 01.07.2025 Nature Portfolio
Témata:	631/114 639/705/117 Dynamic Programming Enumeration of Graphs Humanities and Social Sciences Molecular Design multidisciplinary Science Science (multidisciplinary) Dynamic Programming Molecular Design Enumeration of Graphs
ISSN:	2045-2322, 2045-2322
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