Reaction indexing software

ChemTalk terminal emulation to run Molecular Design Limited s reaction indexing software REACCS on a mini/mainframe computer for access to centralized structure-based synthetic information ... 

More than one of the vendors of reaction indexing software use consortia of abstractors in the Universities to construct reaction databases. 

It is the opinion of the authors that in order to make implicit schemes a more viable method of searching reaction data, it is necessary to take the next step to include searches of second-order implicit schemes. A program which can accomplish this next step will blur the distinction between current reaction indexing software and traditional synthesis planning systems. Such a program can in principle dramatically increase the utility of reaction database, and could change the way chemists use reaction data software. 

OR AC (Organic Reactions Accessed by Computer, the reaction indexing software written at Leeds University and marketed by OR AC Ltd.) 31). 

Program Operations. This facility performs operations necessary to start-up, command processing, and exiting MACCS-II, as weU as allowing adjustment of some of the terminal characteristics. AdditionaUy, a command is provided to invoke external processes such as MDL s reaction indexing system, REACCS or BBN Software Products Corporation s statistics program, RS/1. 

The indexing mechanism conforms to the standard RDfile interchange format, enabling data to be conveniently stored, searched, and displayed using any reaction searching software able to import RDfiles. Furthermore, the indexed file lends itself to computational analysis, whereby the indexed fragments may be extracted and utilized as the basis for software prediction tools. (Relevant application examples will be discussed in detail in Section 4.5.)... 

Chapter 5 deals with integration and standards both for a reaction indexing systems (ORAC) and for structure management software (OSAC). 

CHEMKIN is now maintained and distributed by Reaction Design, Inc., which is a software company licensed by Sandia National Laboratories. CHEMKIN 4.1 is the latest commercial version of the CHEMKIN software suite from Reaction Design. The software suite has all the application modules of CHEMKIN II and III (such as SURFACE CHEMKIN, EQUIL, SENKIN, PSR, and PREMIX), and has been extended to include many more. Refer to the website http //www.reactiondesign.com/lobby/open/index.html for more information. 

I. InfoChem (http //www.infochem.de/en/company/index.shtml InfoChem GmbH is a software company for chemo-informatics founded in 1989 and based in Munich (Germany). InfoChem develops and distributes structure and reaction databases as well as software tools required for these applications. 

Eastman Kodak has many laboratories worldwide, all with their own information departments, but the Information and Computer Technology Division in Rochester, and in particular the Application and Data Resources Unit, is responsible for the 555,000 compounds in the Chemical Registry System (under both MACCS and CAS Registry System software). There are also on file 17000 reactions under REACCS, 190,000 reports and 65,000 patents in a photographic patents index. The Chemical Information Centre holds 1,100,000 index cards, half of them in accession number order and half in molecular formula sequence. 

The main goal for the software system under development is to make available in machine-readable form all the information contained in Cheminform. In this way different kinds of indexes may be produced as well as data deaUng with selected parts of chemistry for specialised information services, either printed or on computer-readable media. But the most important fact is that the information in Cheminform contains all the data needed for a reaction database. 

Extensive work has been done to build models around standard process data as well as other types of online data such as online melt flow index, bulk viscosity, and so on the primary goal of these is to attempt to infer polymer properties to enable better process control [22-26]. Generally, much of the model building work is done off-line to determine optimal operating poUdes and optimal process variable trajectories that define end-product quality and reaction yield. Several types of advanced software have also been developed toward this goal [27,28]. There is more discussion of process control theory and application in other chapters of this book, especially Chapters 16-18. 

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