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Scientific collaboration needs efficiently communication within a team. At the same time, instant messaging (IM) is a popular real-time communication technology on the Internet. Whereas, chemists need to exchange information of chemical structure and chemical-reaction formula in time when doing their research work collaboratively. Thus, an instant messaging system named eChemIM is introduced in this...
In order to improve the environment for researchers on computational chemistry, a database management system named SimChemDB was developed. SimChemDB provides the facilities for data management, including storing chemical files, displaying and editing chemical structure. It made use of Apache Derby, which served as database engine. The database schema was created for the storage of various data. A...
For the sake of searching some given structures in ChemDataBase, a method of 2D substructure query which based on the SMARTS, a linear code for the molecule was developed. In this paper, we will introduce the implementation of this method, and how to integrate the needed CDK packages in our ChemDataBase. At the same time, the methods of file-filter and multi-thread were used to improve the search...
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