Method for evaluating synthetic suitability of compound, evaluation program of synthesis aptitude of compound, and apparatus for evaluating synthetic aptitude of compound

摘要

Problem to be solved: to provide a method for evaluating the synthetic suitability of a compound to evaluate the synthesis aptitude of a compound formed and / or modified on a computer, an evaluation program for synthesis of compounds, and an evaluation system for synthesizing compounds.Selecting a compound database containing multiple reference compounds andThe process of determining the structure of the compound to be evaluated andThe reference atomic arrangement is extracted from the structure of the reference compound contained in the compound database.How to determine the reference frequency of reference atomic sequences andAtomic arrangement is extracted from the structure of the compound.How to determine the frequency of occurrence of atomic arraysThe number of bonds contained in the atomic arrangement of the compoundAndEvaluation of the synthesis aptitude based on the appearance frequency of the reference atomic arrangement corresponding to the atomic arrangement andEvaluation method of synthesis aptitude of compound havingAndPrograms to runApparatus.