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| ファイル | 記述 | サイズ | フォーマット | |
|---|---|---|---|---|
| csbj.201302004.pdf | 2.06 MB | Adobe PDF | 見る/開く |
| タイトル: | Comparison and Enumeration of Chemical Graphs |
| 著者: | Akutsu, Tatsuya    https://orcid.org/0000-0001-9763-797X (unconfirmed)Nagamochi, Hiroshi |
| 著者名の別形: | 阿久津, 達也 |
| キーワード: | unique naming maximum common subgraph kernel methods structural isomers stereoisomers |
| 発行日: | Feb-2013 |
| 出版者: | Research Network of Computational and Structural Biotechnology |
| 誌名: | Computational and Structural Biotechnology Journal |
| 巻: | 5 |
| 号: | 6 |
| 論文番号: | e201302004 |
| 抄録: | Chemical compounds are usually represented as graph structured data in computers. In this review article, we overview several graph classes relevant to chemical compounds and the computational complexities of several fundamental problems for these graph classes. In particular, we consider the following problems: determining whether two chemical graphs are identical, determining whether one input chemical graph is a part of the other input chemical graph, finding a maximum common part of two input graphs, finding a reaction atom mapping, enumerating possible chemical graphs, and enumerating stereoisomers. We also discuss the relationship between the fifth problem and kernel functions for chemical compounds. |
| 著作権等: | © 2013 Akutsu and Nagamochi. Licensee: Computational and Structural Biotechnology Journal. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly cited. |
| URI: | http://hdl.handle.net/2433/172449 |
| DOI(出版社版): | 10.5936/csbj.201302004 |
| PubMed ID: | 24688697 |
| 出現コレクション: | 学術雑誌掲載論文等 |
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