[K202-4am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-4am-05] Development of automatic prediction method for molecular structure based on spectral data

^○Takumi Kumagai¹, Yuya Nakajima², Junji Seino^1,2 (1. Waseda Univ. of Advanced Science and Engineering, 2. Waseda Research Institute for Science and Engineering)

[Lang.] Japanese

Keywords:automatic structure prediction, spectral data, quantum chemical calculation, molecular generator, cheminformatics