CACTVS References

If you want to cite a CACTVS reference, you should select it from the items below:

Computation and Management of Chemical Properties in CACTVS: An Extensible Networked Approach toward Modularity and Compatibility

W. D. Ihlenfeldt, Y. Takahashi, H. Abe, S. Sasaki
J. Chem. Inf. Comp. Sci. 34 (1994), 109-116.
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 runtime from local files or data bases which can be reached on the network. This lookup 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.

Dataflow Processing in a Global Networked Context: A Solution for the Computational Method Pool Management Problem

W. D. Ihlenfeldt, Y. Takahashi, H. Abe
Proc. 28th Ann. Hawaii. Int. Conf. System Sciences, L. Hunter, B. D. Shriver (Eds.), IEEE Computer Society Press, Los Alamitos, U.S.A., 1995 Vol. V p. 227-236.
While the number of computational methods available to approach problems in computational chemistry is steadily increasing, synergetic effects from the combination of a multitude of complementary methods fail to materialize in the expected extent. We introduce a system which provides an extensible networked environment for the computation, analysis and visualization of chemical data of arbitrary definition. The core is a flexible data manager connected to a network of algorithmic module databases. Upon accepting a request for some piece of chemical information, the system looks up methods to derive this information and autonomously invokes the necessary procedures to obtain the requested property data. Other types of modules available in a similar fashion include data analysis procedures or tools and visualization components. Complex sequences of computations and data analysis are specified in a visual programming environment, using building blocks obtained from sites all over the world. An increase in new algorithm implementation efficiency and notable synergetic effects are expected.

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