| 摘要 |
PROBLEM TO BE SOLVED: To provide an automatic classification method of chemical substances that can increase classification efficiency by classifying chemical substances of various structures automatically according to extracted substructures more macroscopic and important for classification processing. SOLUTION: Substructure vectors MOL-Vector-i corresponding to chemical substances are set from components that are substructures PARTSTRUCT-j having two or more interatomic bonds. According to the substructure vectors MOL-Vector-i of the chemical substances and substructure vectors CELL-Vector (x, y) corresponding to two-dimensionally arranged cells, chemical substances belonging to the same cell are classified as a cluster of chemical substances similar in molecular structure. COPYRIGHT: (C)2006,JPO&NCIPI
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