| 摘要 |
A method of classifying compounds according to the present invention comprises the steps of: (a) inputting an InChI (International Chemical Identifier) of a compound; (b) using the identifier to sort layers and confirming whether the compound is an organic compound or an inorganic compound; (c) not classifying the compound when the compound is an inorganic compound, and confirming the structural atomic components and determining an atomic class when the compound is an organic compound; (d) confirming functional groups and determining a main class; (e) confirming the structure and determining a sub class; and (f) and generating a classifying character string including the atomic class, the main class, and the sub class, wherein by using the InChIs from among compound identifiers for organic compounds and confirming the functional groups the structures, organic compounds are accurately classified in a short amount of time in a database, and predicting the physical properties of compounds is easy. |
