FMODBからのデータ取得用Pythonスクリプトの開発

松岡 壮太; 柿沼 紗也果; 奥脇 弘次; 土居 英男; 望月 祐志

doi:10.2477/jccj.2023-0040

Abstract

フラグメント分子軌道(FMO)計算による相互作用解析は，特に理論創薬の分野でよく使われており，計算結果をデータベース化したFMODBも整備・公開されている．本論文では，FMODBにアクセスしてデータを取得するPythonツールを開発した．取得データをscikit-learnなど機械学習のツールで処理することも可能である．

Translated Abstract

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.

Tables

Table 1. List of used library and its version.

Table 2. Example of acquired data from FMODB (see text and CSV).

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