Enumeration method for chemical compounds containing naphthalene rings

DOI
  • Jindalertudomdee Jira
    Bioinformatics Center,Institute for Chemical Research,Kyoto University
  • Hayashida Morihiro
    Bioinformatics Center,Institute for Chemical Research,Kyoto University
  • Zhao Yang
    Bioinformatics Center,Institute for Chemical Research,Kyoto University
  • Akutsu Tatsuya
    Bioinformatics Center,Institute for Chemical Research,Kyoto University

Bibliographic Information

Other Title
  • ナフタレン環を持つ木状化学構造の幅優先探索による列挙手法

Description

We extend our previously developed enumeration methods in breadth first search order, and propose an algorithm for enumerating all non-redundant chemical compounds containing naphthalene rings as cyclic structures. We deal with a naphthalene ring as two special atoms with a special bond, and enumerate tree structures instead of general graphs. For evaluation of the performance, we compared the computational time with that of MOLGEN, a well-known enumeration tool. The results show that our algorithm is much faster than MOLGEN.

Journal

Keywords

Details 詳細情報について

  • CRID
    1390001205736954496
  • NII Article ID
    130005146265
  • DOI
    10.11545/ciqs.2014.0_o12
  • Text Lang
    ja
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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