Classification Algorithm for Chemical Compound Using InChI

摘要

The method of classifying a compound according to the present invention comprises the steps of: (a) inputting an InChI (International Chemical Identifier) identifier of a compound; (b) classifying a layer using the identifier to confirm whether the compound is an organic compound or an inorganic compound (c) determining the atomic class by identifying the constituent atomic components in the case of an organic compound without performing classification in the case of an inorganic compound, (d) (E) determining a structure to determine a subclass, and (f) generating a classification string including an atomic class, a main class and a subclass, By identifying the functional group and the structure using InChI among the compound identifiers, the organic compound can be accurately classified in a short time in the database, and the physical properties of the compound .