Graphical data structure forms

A "GDS" (for Graphical Data Structure) (12) database which holds in vector form two-dimensional representations which may be drawn by various plotting devices. 

The data set B in Table 3.3 contains 3 features (p = 3) and 10 objects (n= 10). The data structure is not evident when the original data are represented in matrix form. Figures 8a and 8b illustrate data with plots using two pairs of features (feature/feature-plots) they allow an insight into the data structure. These graphical illustrations would become too complex for a higher number of features. 

This capability is particularly useful during a run. Subgoal compounds generated as clauses and incorporated in the problem solving tree can be displayed on the screen in graphical format for user inspection. A complex data structure in the form of a doubly linked list is used by XTSYN to convert the molecule representations from one form to another (11). 

Concepts of visual reality and virtual reality are sometimes confused. Virtual reality is a sophisticated computer description of real-world conditions in the virtual world. It cannot communicate directly with humans because it has been developed for the purpose of communication between computer procedures in the form of data structures. Visual reality is the tool that converts these data structures into graphic or other understandable forms in order to visualize computer descriptions for humans. Concepts and intents originate in humans in visual form visual reality is the tool to translate them into a form understandable by computer procedures. Two-way interactive graphics-based communication is applied. Virtual and visual realities are key techniques for the representation of engineering objects and communication of represented information between humans and procedures in virtual worlds. 

The Web-based graphical user interface permits a choice from numerous criteria and the performance of rapid searches. This service, based on the chemistry information toolkit CACTVS, provides complex Boolean searches. Flexible substructure searches have also been implemented. Users can conduct 3D pharmacophore queries in up to 25 conformations pre-calculated for each compound. Numerous output formats as well as 2D and 3D visuaHzation options are supplied. It is possible to export search results in various forms and with choices for data contents in the exported files, for structure sets ranging in size from a single compound to the entire database. Additional information and down-loadable files (in various formats) can be obtained from this service. 

REACCS is organized into six operational modes MAIN and BUILD, which are used to draw molecular structures, build reactions, and construct graphic queries and SEARCH, VIEWLIST, PLOT, and FORMS, which are used to create custom forms to display data associated with reactions and molecules. Each of the modes provides a characteristic menu and a set of options, which normally perform tasks that relate to the general function of that mode. 

Crystallographers share the fruits of their work in the form of lists of atomic coordinates, which can be used to display and study the molecule with molecular graphics programs (Chapter 11). Less commonly, because fewer people have the resources to use them, crystallographers share the final structure factors, from which electron-density maps can be computed. The audience for structure factors includes other crystallographers developing new techniques of data handling, refinement, or map interpretation. 

Solvent extraction Database (SXD) software has been developed by A. Varnek et al.51 Each record of SXD corresponds to one extraction equilibrium and contains 90 fields to store bibliographic information, system descriptions, chemical structures of extractants, and thermodynamic and kinetic data in textual, numerical, and graphical forms. A search can be performed by any field including 2D structure. SXD tools allow the user to compare plots from different records and to select a subset of data according to user-defined constraints (identical metal, content of aqueous or organic phases, etc.). This database, containing about 3,500 records, is available on the INTERNET (http //infochim.u-strasbg.fr/sxd). 

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