COMPUTATION AND MANAGEMENT OF CHEMICAL-PROPERTIES IN CACTVS - AN EXTENSIBLE NETWORKED APPROACH TOWARD MODULARITY AND COMPATIBILITY
COMPUTATION AND MANAGEMENT OF CHEMICAL-PROPERTIES IN CACTVS - AN EXTENSIBLE NETWORKED APPROACH TOWARD MODULARITY AND COMPATIBILITY
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DOI：
10.1021/ci00017a013
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发表时间：
1994-01-01
期刊：
影响因子：
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通讯作者：
SASAKI, S
中科院分区：
文献类型：
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作者：
IHLENFELDT, WD;TAKAHASHI, Y;SASAKI, S
介绍了CACTVS程序包（化学算法构造、线程和验证系统）的数据模型。CACTVS是一个开放的环境，它很容易集成新的计算模块和数据格式描述的计算化学领域。这些化学信息（性质）计算模块被提供有所请求的输入数据，通常由其他模块透明地计算。计算结果在文件和数据库I/O、传输到显示服务器、高级例程的输入和报告生成方面得到适当管理。属性特征的定义（包括可选的预编译对象和源代码以及附加文档）可以存储在网络数据库中以供全球访问;这有助于模块重用和相关方之间的模块交换。基本数据格式处理例程和属性计算例程不需要是核心程序的一部分。它们在运行时从可以在网络上访问的本地文件或数据库中动态地检索和加载。这种查找过程可以完全透明，从而产生一个非常小的核心程序，它只根据需要增长，以纳入评估所需信息的程序。支持异步分布式客户端-服务器计算模型，作为昂贵计算的动态链接的替代方案。CACTVS的目的是使化学算法的开发更富有成效，并帮助收集协同效益，从协调一致的应用程序的兼容算法集，得出化学信息的所有品种。
The data model of the CACTVS program suite (Chemical Algorithms Construction, Threading, and Verification System) is presented. CACTVS is an open environment which readily integrates new computational modules and data format descriptions in the domain of computational chemistry. These chemical information (property) computation modules are provided with requested input data, typically transparently computed by other modules. Computational results are managed appropriately with regard to file and data base I/O, transport to display servers, input for high-level routines, and report generation. Definitions of property characteristics which include optionally precompiled objects and source plus additional documentation may be stored in networked data bases for global access; This facilitates module reusal and the exchange of modules between interested parties. The elementary data format handling routines and the property computation routines need not to be part of the core program. They are retrieved from and loaded dynamically at run time from local files or data bases which can be reached on the network. This look-up process can be made completely transparent, resulting in a comparably small core program which grows only on demand to incorporate procedures for the evaluation of requested information. A model for asynchronous distributed client-server computations is supported as an alternative to dynamic linking for expensive calculations. CACTVS is intended to make algorithm development in chemistry more productive and to help in collecting the synergetic benefits from the concerted application of compatible algorithm sets which derive chemical information in all its variety.