What is CACTVS ?

The CACTVS system is a research project aiming to change the ways of doing computational chemistry.

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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