应用MDL化学反应数据库设计含能材料合成路线研究

Study on Designing Synthetical Routes of Energetic Materials Applying MDL Chemical Reaction Database

对MDL化学反应数据库软件及计算机辅助设计在含能材料合成路线设计中的应用进行了阐述。基于美国SGI图形工作站 ,应用ISIS操作平台软件和MDL化学反应数据库软件辅助设计了黑索今 (RDX)和一种虚拟含能材料的合成路线 。

The basic principle and technology approach that applying MDL chemical reaction database software and computer aided design system in the synthetical routes of energetic materials are expounded. Based on the SGI graphic station, applying the ISIS operation platform software and MDL chemical reaction database software, we designed the synthetical routes of RDX and a kind of dummy energetic material. It is proved that the MDL chemical reaction database software is viable and effective in designing the synthetical routes of energetic materials .