A hypergraph and perspective approach to organic synthesis design
Tóm tắt
Various computer programs for organic synthesis design greatly assist chemists in the task of synthesizing chemical compounds. Despite the value of such programs, however, their common and collective failing is that they disrupt the chemists' natural flow of thought, by interrupting their concentration on chemistry and repeatedly forcing them to attend to computing. This problem originates in the lack of a chemist's view among the various programs in the process of design. A new idea called hypergraph, with the concept of perspective in design, is proposed as a solution to the problem. The idea is designed to represent a dynamic perspective view over a graph-structured object, such as a chemical structure, and to support a perspective-oriented shift of view during organic synthesis design. An example of precursor generation for organic reaction design is presented to illustrate the desired capabilities of hypergraph during designing. The goal of the research is to create a modelling environment in which the processing of creative ideas is enhanced: for example, in organic synthesis design.
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