Compound Substitution Program for Validating Chemical Existence
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Solution Overview
Problem
Traditional compound substitution technologies face challenges in preventing the generation of non-existent compounds during the process of finding similar structures, leading to potential errors in document searches and compound identification in chemistry.
Innovation Solution
A compound substitution program and device that analyzes input compound names, specifies partial structures, searches for related structures, and corrects bonding positions based on rational formulas to ensure the existence of the resulting compounds, using a knowledge graph and steric structure generation to validate the existence of substituted compounds.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Adaptability or versatility
If traditional compound substitution technology is used to find similar structures, then the search coverage is expanded to include compounds with similar structures, but non-existent compounds may be generated leading to errors in document searches
Solution Approach 1:
The patent performs preliminary validation by checking whether substituted compounds satisfy chemical existence conditions (valence rules, steric structure) before generating search results. This preliminary action prevents non-existent compounds from being generated, resolving the contradiction between expanding search coverage and maintaining compound validity.
Solution Approach 2:
The patent implements a feedback mechanism where the system validates substituted compounds against chemical rules and corrects or filters out invalid compounds. This feedback loop ensures that only chemically valid compounds are included in search results, maintaining reliability while allowing broad substitution exploration.
2Productivity
If substitution is performed without validation, then the process is simple and fast, but compounds that cannot exist chemically are generated
Solution Approach 1:
The patent performs preliminary validation by checking whether substituted compounds satisfy chemical existence conditions (valence rules, steric structure) before generating search results. This preliminary action prevents non-existent compounds from being generated, resolving the contradiction between expanding search coverage and maintaining compound validity.
3Measurement precision
If validation of compound existence is performed, then accuracy of search results is improved, but processing time and complexity increase
Solution Approach 1:
The patent segments the validation process into distinct modular steps: identifying atoms to be substituted, determining substitution candidates, checking valence conditions, validating steric structure, and generating final results. This segmentation makes the complex validation process more manageable and efficient, reducing overall processing complexity while maintaining high search accuracy.
Data Source
AI summary
A non-transitory computer-readable recording medium stores a compound substitution program for causing a computer to execute processing including: specifying a first partial structure included in a first compound; referring to information that indicates a relationship between a plurality of partial structures and selecting a second partial structure related to the first partial structure; specifying a bonding position in the second partial structure, based on a rational formula of the selected second partial structure; and generating information that indicates a second compound obtained by substituting the first partial structure of the first compound with the second partial structure, based on the specified bonding position.