JavaTMを使用した化学研究支援ソフトMolWorksTMの開発

中山 尚史; 後藤 成志; Andy Stubbings; 田島 澄江; 長嶋 雲兵

doi:10.11545/ciqs.tokusi.0.JP04.0

24th Symposium on Chemical Information and Computer Sciences

DOI https://doi.org/10.11545/ciqs.tokusi.0.JP04.0

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, Japan Chemistry Program Exchange, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

MolWorks: Integrated Tool for Computer Aided Molecular Design using Java Language

*Naofumi Nakayama, Narushi Goto, Andy Stubbings, Sumie Tajima, Umpei Nagashima

Author information

Keywords: Java language, Machine independent, Molecular orbital calculation, Property prediction

CONFERENCE PROCEEDINGS FREE ACCESS

Pages JP04

Details

Abstract

MolWorks is an integrated tool for computer aided molecular design written in Java. MolWorks has a capability to build molecules and pre/post interface to quantum mechanics softwares, such as GAUSSIAN, MOPAC and GAMESS. MolWorks also have a capability to estimate properties of molecules. In this report, we present current capability of MolWorks in detail and the future development plan.

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