The computing model of chemical reaction processing

This article presents a method to raise the generic reaction data to synthe tic reaction knowledge and the implementation of retrosynthetic analysis on computer. Retrosynthetic analysis is a key step of synthesis design. We us e strategic bond based approach in this work as it has the advantage that i ts logic is easier to implement. We propose a computing model-classificatio n model of reaction knowledge. This model, which can relevantly describe th e reaction knowledge, is defined by using 3 rules: Rule A-reaction type; Ru le B-conditions of the reaction and Rule C-the circumstances where the reac tion will not work. This computing model can extract the most important and the most essential information from a huge amount of reaction data and con vert them into the knowledge that is easily processed on computer, It also includes the information about the full scope and limitations of each trans form, accordingly the capability to extrapolate in parsing phase can be enh anced.