Importance

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Abstract

Expressing a line notation for distinguishing isomers for searching a compound includes, inter alia, input unit, an atom analysis unit, an atom alignment unit, and a string production unit. An input unit receives an input file regarding three-dimensional coordinate information of each target compound atom. An atom analysis unit analyzes bond relations between the atoms based on the three-dimensional coordinate information. Bond relations corresponding to isomers are defined separately. An atom alignment unit sequentially aligns the atoms based on the preset bond relations priority, producing an array of atoms. A string production unit produces a one-dimensional string corresponding to the target compound using predefined layers to express bond relations between the atoms and the array of atoms. Stereoisomers of compounds having peptide bonds, consecutive double bonds or metals can be more distinctly distinguished, and the double bonds of the compound can be expressed using four kinds of notation.

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First Claim