Method for generating energetic compound molecule package library based on smile chemical expression

Abstract

The invention relates to a novel smile-based chemical formula method for generating an energy-containing compound molecular package library. The method generates a series of bicyclic, tricyclic and ploycyclic compound molecules according to monocyclic compound molecular structure information, and carries out substituent substitution at an active spot. In the method, monocyclic molecule and substituent are both described by smile-based formulas. Through verification, the method has good effect of generating the energy-containing compound molecular package library. By using an application program of the method which is developed through C++ language, the method rapidly and correctly generates corresponding polycyclic molecules, has good application prospect in the field of the energy-containing compound molecular high flux screening, is particularly suitable for the early prediction of the detonation property of an energy-containing compound which is not synthesized yet, assists research staff in selecting the compound with a better detonation property for synthesis and relevant tests, and therefore greatly reduces labor and material resources wastes and improves the research efficiency of the energy-containing material molecule.

Description

technical field [0001] The invention relates to a novel method for generating a molecular combination library of energetic compounds based on smile chemical expression. It is suitable for generating a series of bicyclic, tricyclic, and polycyclic compound molecules based on the molecular structure information of monocyclic compounds, and substituting substituents at active sites. Background technique [0002] Since the advent of energetic compounds in the 19th century, the design of new energetic compounds has followed the pattern that designers design a lot with experience, synthesizers synthesize a large number, and then screen energetic compounds with excellent performance. The development of new energetic compounds is time-consuming, laborious, and lacks the necessary theoretical basis, which has a certain degree of blindness. The above factors determine that the current design and development of energetic compounds lacks innovation, and it is also difficult to meet the...

AI Technical Summary

Problems solved by technology

The development of new energetic compounds is time-consuming, laborious, and lacks the necessary theoretical basis, which has a certain degree of blindness

The above factors determine that the current design and development of energetic compounds lacks innovation, and it is also difficult to meet the current needs of weapons and ammunition for new energetic compounds

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