Graphical database

This is a graphic database of emblematic engravings and woodcuts from alchemical printed books, and will contain all the major series of alchemical emblems. Each figure is shown with a short description. These descriptions have now been indexed so that, for example, one can search for all emblems with a tree and a lion. This database is still... 

That there was a change in attitude by R D management toward this first approach to end user chemist searching was due in no small part to their investment in the decision. But success required more than approval from above, more than a graphics database, and more than a user-friendly system. What still needed to happen was the proliferation of graphics terminals before end user searching could become practical. 

Derwent has classified chemicals by means of two elements of indexing - Role Qualifiers and File Segments. The Role Qualifiers indicate the purpose of the chemical in the given invention. These qualifiers will not be available in the graphics database, but will be available for searching in the bibliographic records of the World Patent Index Latest (WPIL) file. Examples of some Role Qualifiers used by Derwent are as follows. 

Conventions have therefore been established to ensure uniformity in the representations of chemical structures forming the graphics database, and to define methods for handling structures such as those with pi bonds which cannot be input directly. In arriving at these conventions Derwent s aims have been ... 

The concept of a graphics database is essential to understanding the nature of a CAD/CAM system. Such a system takes all the design information that would normally reside on a piece of paper and builds that information into files to create the database. Each graphic entity, such as lines, arcs, circles, points and surfaces, is represented by a number of data items. These items are further collected in a data record and a number of these records are then collected into a file, which generafiy describes a molded part or the mold itself. 

LNP Engineering Graphical Database, computer database. LNP Engineering Plastics 1995. 

Structure databases are databases that contain information on chemical structures and compounds. The compounds or structure diagrams are not stored as graphics but are represented as connection tables (see Section 2.4). The information about the structure includes the topological arrangement of atoms and the connection between these atoms. This strategy of storage is different from text files and allows one to search chemical structures in several ways. 

As already mentioned (Section 5.3), the stored structure information in this type of database makes it possible to search for chemical structures in several ways. One method is to draw a structure (via a molecule editor) and to perform either a precise structure search (full structure search) or a search containing part of the input structure (substructure search) (see Sections 6.2-6.4). The databases also allow the searching of chemical names and molecular formulas (see Section 6.1). The search results are in most cases displayed in a graphical manner. 

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. 

Patent databases are therefore integrated databases because facts, text, tables, graphics, and structures are combined. In patents that include chemical aspects (mostly synthesis or processing), the chemical compounds are often represented by Markush structures (see Chapter 2, Section 2.7.1). These generic structures cover many compound families in a very compact maimer. A Markush structure has a core structure diagram with specific atoms and with variable parts (R-groups), which are defined in a text caption. The retrieval of chemical compounds from Markush structures is a complicated task that is not yet solved completely satisfactorily. 

And last not least, we will have to see further improvements in the graphical user interfaces of software systems and the retrieval systems of databases in order to make software and databases more acceptable to the chemical community at large. Software and databases should speak the language a chemist is used to, with hand-drawn chemical structures and reaction equations, or even imderstand the spoken word - and only provide the desired information selectively, not buried in a phe of unnecessary output. 

Nuclear Magnetic Resonance Spectroscopy. Bmker s database, designed for use with its spectrophotometers, contains 20,000 C-nmr and H-nmr, as weU as a combined nmr-ms database (66). Sadder Laboratories markets a PC-based system that can search its coUection of 30,000 C-nmr spectra by substmcture as weU as by peak assignments and by fiiU spectmm (64). Other databases include one by Varian and a CD-ROM system containing polymer spectra produced by Tsukuba University, Japan. CSEARCH, a system developed at the University of Vieima by Robien, searches a database of almost 16,000 C-nmr. Molecular Design Limited (MDL) has adapted the Robien database to be searched in the MACCS and ISIS graphical display and search environment (63). Projects are under way to link the MDL system with the Sadder Hbrary and its unique search capabiHties. 

GORE. The CORE Electronic Chemistry Library is a joint project of Cornell University, OCLC (On-line Computer Library Center), Bell Communications Research (Bellcore), and the American Chemical Society. The CORE database will contain the full text of American Chemical Society Journals from 1980, associated information from Chemical Abstracts Service, and selected reference texts. It will provide machine-readable text that can be searched and displayed, graphical representations of equations and figures, and full-page document images. The project will examine the performance obtained by the use of a traditional printed index as compared with a hypertext system (SUPERBOOK) and a document retrieval system (Pixlook) (6,116). 

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