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