Development of Python']Python Scripts to Retrieve Data from FMODB

被引：0

作者：

Matsuoka, Sota ^{[1
]}

Kakinuma, Sayaka ^{[1
]}

Okuwaki, Koji ^{[1
,2
]}

Doi, Hideo ^{[1
]}

Mochizuki, Yuji ^{[1
,3
]}

机构：

[1] Rikkyo Univ, Dept Chem, 3-34-1 Nishi Ikebukuro,Toshima Ku, Tokyo 1718501, Japan

[2] JSOL Corp, KUDAN-KAIKAN TERRACE,1-6-5 Kudan Minami,Chiyoda Ku, Tokyo 1020074, Japan

[3] Univ Tokyo, Inst Ind Sci, 4-6-1 Komaba.Meguro Ku, Tokyo 1538505, Japan

来源：

JOURNAL OF COMPUTER CHEMISTRY-JAPAN | 2024年 / 23卷 / 02期

关键词：

Fragment molecular orbital; FMO; FMODB; !text type='Python']Python[!/text; Machine learning; MOLECULAR-ORBITAL CALCULATIONS;

D O I：

10.2477/jccj.2023-0040

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Fragment molecular orbital (FMO) calculations are widely used for interaction analysis, especially in the field of drug design, and the FMODB, a database of calculated results, has been maintained and published. In this study, we have developed a Python tool to access and retrieve data sets from the FMODB. The acquired data can be processed by machine learning tools such as scikit-learn.

引用

页码：45 / 49

页数：5

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