Development of Python Scripts to Retrieve Data from FMODB

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.