Chemicals search commands

The information retrieval in MAECIS is accomplished using one of three available commands SHOW, FIND, or SEARCH. The SHOW command is the simplest one to use and requires only a code number or registry number. It allows the user to retrieve all chemical structures and associated information stored under a particular code number. In most cases this fulfills the user s needs. The FIND command is used for complex searches involving various combinations of multiple data fields, handles substructure searching. Queries such structures with a molecular weight between 200 and 250 containing an ester substructure" are handled by the FIND command. Finally, the SEARCH command is used for chemical structure searches. This search takes only seconds and allows the chemist to determine if a particular molecule is already in the database. 

There is a smaller set of tools that are typically run on the server. Any SQL commands and any procedural language functions are run on the server. In principle, there is complete flexibility of the server side tools, since in principle any computer program can be written in any computer language. Later chapters of this book show how the RDBMS server itself can be extended using server side programming to handle chemical information. These extensions may directly solve the needs of a particular project, but more importantly they increase the flexibility of the RDBMS to handle chemical information. Client programs can use the results of chemical searches and other computations as well. 

As already stated above, the database has been developed using ISIS software. The program operation is very simple, and about 30 min to learn the particular commands of this structure-searching program. ISIS provides both storage and retrieval of chemical structures. It is also possible to store text and numeric data into database entries. Because molecular structures are searchable in many ways, ISIS software is an excellent tool for exploiting data, and not simply archiving it. 

All chemical shift data presented in this book come either from the primary literature or from spectra obtained in the author s laboratory. All spectra actually depicted in the book derive from spectra obtained by the author at the University of Florida. All data from the literature were obtained via searches using MDL Crossfire Commander or SciFinder Scholar. Persons interested in accessing such primary literature can do so readily via these databases by simply searching for the specific compound mentioned in the text. 

Regarding the multitude of NMR chemical shifts of specific compounds that are provided within the text, references for chemical shifts of individual compounds for the most part will not be cited. It is assumed that if such references are required, the reader can find them by a quick search using either MDL Crossfire Commander or SciFinder Scholar. The author found MDL Crossfire Commander the superior database for locating specific NMR data. 

The Army didn t act to shield itself from further criticism until the mid-1970s, when Congress began to feel increasing pressure from critics. Only then, did its members request a systematic search for possible after effects in former LSD volunteers. Lieutenant Colonel David A. McFarling, MD, a psychiatrist assigned to the Walter Reed Army Institute of Research (WRAIR) in DC, accepted the task. He designed a comprehensive follow-up study of all volunteers who had received LSD under Chemical Corps auspices. In October 1980, the US Army Medical Department, US Army Health Services Command, published his report. 

Interim Summary Report for Law Enforcement and Emergency Services Protective Ensemble Testing (May 1999). Chemical Weapons Improved Response Program, U.S. Army Soldier and Biological Chemical Command, http //www.google.com/search hl—en q—Chemical I Weapons I Improved I Response+... 

Another major characteristic of front end systems briefly mentioned in the context of query uploading is the ability to perform query translation. In general, each host computer uses its own own command language and, particularly in the field of bibliographic and other textual data bases, a query translator is desirable to ensure that a particular query can be searched against the many and varied relevant files on diverse host computers. In chemical structure systems, the only query translator available to date is TopFrag... 

The first major graphics application for an ACS publication automated the input and composition of structures in CA. Later, this structure input method was modified and added to the Messenger software for use in STN International as the basis for the STRUCTURE command that builds queries for substructure searching. After a search, structure images can be displayed on certain graphics terminals. Chemical structures are also produced by Messenger batch software on STN International off-line prints. 

After a DARC-SMS query an answer list is set in the user s directory. The new command DS triggers the communication protocol. Then the external system reads this file of CN s. Via the HLI program the search can be performed by a dynamic query. A list of CN s and data is created. The data are displayed in a user-defined select box together with the chemical structure. The screen is defined by means of the RDS2 program. Only one box can be defined but the size is only limited by the screen. After... 

ATTACH and DRAW. The DRAW menu provides interactive graphical molecule input and editing. For command-driven molecule input and editing, the ATTACH menu is provided. Both of these menus rely on the Chemical Edit facility of MACCS-II. Molecules drawn with these menus may be used with the SEARCH, REGISTER, and PLOT operations described below. 

This qualifier decrements the base rating of the transform for each primary halide that is on a cyclic carbon which is not a part of the path keying the transform. From this example, it is possible to see how densely the chemical data is packed (one qualifier takes up only one computer word - 52 bits). There is a target to be searched for (the halide), a domain or location to which the search is restricted (alpha to the carbon but on a rirxg and off the path), and an iteration command indicating that the operation (the subtraction) is to be performed for each occurrence. 

As far as natural gas, crude oil, energy, primary chemical substances and pollution are concerned, which are major geopolitical issues, gas-phase thermal reactions have acquired a major role in the world economy. The knowledge and command of these are of primary importance in the constant search for better performances and profitability. Now, although these reactions cause numerous and difficult problems, the spectacular progress in experimental, theoretical and computational methods obtained over the last twenty years has resulted in a thorough knowledge of their mechanisms. 

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