e-Chemistry中化学信息可视化研究与实现

Implementation of the visualization of chemo-information on e-Chemistry

针对计算化学e-Science(简称e-Chemistry)科研支撑平台中原始符号串无法直观地表示化学结构式和反应式等化学元素的问题,研究CDK(chemistry development kit)的化学信息表示和图形显示机制,实现e-Chemistry中的化学信息可视化操作平台.基于CDK实现二维化学结构和反应式的显示和编辑,并提供三维化学结构的显示功能.此平台能有效地提高工作效率,有较大的扩展性和应用前景.

The drawbacks of denoting chemical symbol strings on the scientific platform supporting e- Science in computational chemistry （e-Chemistry） at present were considered. The denotation and vision of chemo-information on CDK （chemistry development kit） were studied to implement the visualization of an operation platform for chemo-information. A visualized platform is proposed. On the basis of CDK, two-dimensional chemical structures could be looked over and edited by this platform. Three-dimensional chemical structures can be also represented in the platform.