Todays mechanisms for the implementation and use of computational chemistry
programs in the widest definition utterly lack interoperability and
synergetic effects. The powers of networking, algorithm databases,
client-server computing and decentralized internet services are
neglected. Monolithic stand-alone and mutually
incompatible applications are considered
still state-of-the-art.
CACTVS is a distributed client/server system for the computation,
management, analysis and visualisation of chemical information of
any, even dynamically and ad-hoc defined type.
CACTVS uses a world-wide network of databases with property
descriptions, computational modules, data analysis tools, visualization
servers, data type handlers and I/O modules to achieve unlimited
extensibility of its capacities.
The flow of computation is specified by connecting icons representing
modules onto workbenches, following the
visual programming paradigm. Modules can be obtained from the network
of databases, and computations proceed locally or on remote sites,
real-time or batch-mode,
with controlled access, when these assemblies are flooded with
chemical structures representing a dataset.
The system consults its network of databases to retrieve information
about the necessary steps to obtain some kind of knowledge about
a structure. You want to know it - the system will automatically
initiate the steps to get it.
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