データマイニング技術を用いた分子構造の自動分類の試み

林 亮子; 水関 博志

doi:10.11545/ciqs.2014.0_P21

37th Symposium on Chemical Information and Computer Sciences, Toyohashi

DOI https://doi.org/10.11545/ciqs.2014.0_P21

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

A trial for auto-classification of molecular structure using data mining technology

*Ryoko Hayashi, Hiroshi Mizuseki

Author information

Keywords: data mining

CONFERENCE PROCEEDINGS FREE ACCESS

Pages P21

Details

Abstract

We tried auto-classification of molecular structure for a simple example problem. As the input data, we used a part of atomic distance matrix extracted from the results of Gaussian 09 geometry optimization job. As the result, we could get reasonable classification rules automatically.

Corresponding author

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