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.

In this study, we propose a novel notation system called the Analytical Reference Key for Chemical Identifier (ARKey), designed to concisely represent compounds from an analytical chemistry perspective. ARKey is a derivative notation of InChIKey, consisting of 15 characters that embed crucial information such as molecular weight and element composition within the string. This system enhances computational processing speed and obfuscates the string. This report introduces the basic format of ARKey, termed A-Style ARKey, and provides insights into its generation method, notation examples, extraction processes, visualization techniques, and reverse conversion to InChIKey. Furthermore, we discuss the positioning of ARKey in relation to SMILES and the original InChIKey.