Title:
MOLECULAR ORBITAL SIMILARITY DEVIATION EVALUATION METHOD, AND SYSTEM USING SAME
Document Type and Number:
WIPO Patent Application WO/2015/009016
Kind Code:
A1
Abstract:
The present invention relates to a molecular orbital similarity deviation evaluation method comprising: a) a step for selecting two subject molecular orbitals, the molecular orbital similarity of which is to be compared, then obtaining Nx multi-block spectrums (MBS) having different block sizes, and subsequently combining Nx MBS pairs having the same block size; b) a step for calculating a TSS(m) score for each MBS pair (m being the number of the MBS and being from 1 to Nx) by carrying out a multi-step uniformity evaluation on the Nx MBS pairs; and c) a step for calculating the standard deviation of the TSS(m) scores for the Nx MBS pairs and using same to quantitatively evaluate the molecular orbital similarity deviation.
Inventors:
LEE SEUNGYUP (KR)
CHO HYESUNG (KR)
CHO HYESUNG (KR)
Application Number:
PCT/KR2014/006364
Publication Date:
January 22, 2015
Filing Date:
July 15, 2014
Export Citation:
Assignee:
LG CHEMICAL LTD (KR)
International Classes:
G06F19/00; C07B61/00
Foreign References:
| US7570055B1 | 2009-08-04 | |||
| US20080059549A1 | 2008-03-06 | |||
| US20120185513A1 | 2012-07-19 | |||
| JPH06332880A | 1994-12-02 | |||
| US20110253991A1 | 2011-10-20 |
Attorney, Agent or Firm:
LEE, Myongku (KR)
이명구 (KR)
이명구 (KR)
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