QMRDBを応用した遷移状態データベース（TSDB）の構築

堀 憲次

doi:10.11545/ciqs.2014.0_O02

37th Symposium on Chemical Information and Computer Sciences, Toyohashi

DOI https://doi.org/10.11545/ciqs.2014.0_O02

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)

Oral Session

Development of Transition State Data Base (TSDB) on the basis of QMRDB

*Kenji Hori

Author information

Keywords: Transition State Data Base, Description of chemical reactions, structure matchings

CONFERENCE PROCEEDINGS FREE ACCESS

Pages O02

Details

Abstract

We have been developing a data base named QMRDB which shows the data in Web browser in conjunction with the PostgreSQL program. It is possible to perform not only the data search using characters such as molecular names, keywords but structure matchings using the implemented function of the OpenBabel program. The Jsmol program displays the structure in a web browser together with molecular names, keywords, energies and so on. QMRDB was applied to develop Transition State Data Base (TSDB) in the present study. As we adopted a specific description suitable for describing chemical reactions for TSDB, their details and usages are reported.

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