Programming conversion

Z matrix generated using Cartesian —> Z-matrix conversion program. Severe converge problems with energy... 

A structure drawn by a molecular editor such as ISIS Draw) can be translated by the data conversion program AutoNom into a lUPAC name, and vice versa, by exchanging structure information through a ROSDAL string [18, 19]. 

The different internal and external file formats make it necessary to have programs which convert one format into another. One of the first conversion programs for chemical structure information was Babel (around 1992). It supports almost 50 data formats for input and output of chemical structure information [61]. CLIFF is another file format converter based on the CACTVS technology and which supports nearly the same number of file formats [29]. In contrast to Babel, the program is more comprehensive it is able to convert chemical reaction information, and can calculate missing atom coordinates [29]. 

Molden (we tested Version 3.6) is a molecular display program. It can display molecular geometries read from a number of molecular file formats. Various views of the wave function can be displayed from the output of the Gaussian and GAMESS programs. Some functionality is available from MOP AC and AMP AC files. Conversion programs are available to import wave functions from ADF, MOLPRO, ACES II, MOLCAS, DALTON, Jaguar, and HONDO. 

In the following, we will discuss two-dimensional (2D)-to-3D conversion in this context. However, it should be emphasized that we do so only for the sake of brevity. In reality, none of the conversion programs uhlizes informahon of a 2D image of a chemical structure. Only the information on the atoms of a molecule and how they are cormected is used (i.e. the starhng informahon is the conshtution of the molecule). One could even refer to linear structure representations such as SMILES as one-dimensional. However this is not true since SMILES allows for branches and ring closure which makes its informahon content essentially 2D. Thus, all structure representahons which lack 3D atomic coordinates will in the following simply be referred to as 2D. 

Rapid and automated. The large size of the databases to be processed requires the conversion program to run in batch mode and to work with acceptable speed. 

Acknowledgments. This work was funded by the Biochemical Conversion Program at the DOE Biofuels and Municipal Waste Technology Division. 

Dreibelbis, W.G, Ealy, J.A. Porter, W.E. (1982) Industrial hygiene monitoring for evaluation of employee exposure and control measures in coal conversion program at Oak Ridge National Laboratory. In Cooke, M. Dennis, A.J., eds, Polycyclic Aromatic Hydrocarbons Mechanisms, Methods and Metabolism, Proceedings of the Eight International Symposium, Columbus, OH, Battelle Press, pp. 351-361... 

We thank Dr. J. A. Hyatt for the gift of synthetic phenyltetramers and Max Haney for helpful discussions. This work was funded by the Biochemical Conversion Program at the DOE Biofuels and Municipal Waste Technology Division through FTP No. 658. 

General Electric Company, Direct Energy Conversion Programs,... 

The Federal Saline Water Conversion Program is administered by the Department of the Interior through the Office of Saline Water, and the primary objective of that program is to develop low-cost processes for converting saline water to fresh water. This is a most difficult problem—not because of any intricate or new chemistry, physics, or engineering involved, but because of that term, bw cost Solution of this problem will assure this nation, and the world, of an inexhaustible supply of sparkling potable water. 

Objectives and Status of the Federal Saline Water Conversion Program... 

The objective of the saline water conversion program, need for continuing research, status of the research and 11 1 the demonstration... 

While shipboard supplies of water are vital to navies and the maritime industry, the saline water conversion program of the Department of the Interior is interested in a different phase of the over-all problem. Aboard ship the primary interest is a reliable supply of water the cost of the water is of secondary consideration. The interest of the Office of Saline Water is centered on land-based plants that can produce fresh water from the sea at low cost, the latter being the important factor. 

An accurate barometer of the nationwide interest in the saline water conversion program is provided by the number of requests received from civic bodies, public officials, industrial organizations, and private citizens asking consideration for their area as a site for one of the authorized plants. Nearly 200 applications have been received from cities and communities in every state on the coastal perimeter, from 12 inland states, and from Alaska and Hawaii. 

Badger-Hickman Centrifugal Distillation Techniques and Equipment/ U. S. Dept. Interior, Saline Water Conversion Program, Progress Rept. 12 (November 1956). 

The solvent extraction process has not yet undergone pilot plant investigation, and all the above estimates are based on small laboratory or bench scale experiments. If further testing under practical conditions substantiates the laboratory observations, it appears that the solvent extraction process definitely has an area of specialization in the over-all saline water conversion program. 

Kovac, R.J. Gorton, C.W. O Neil, D.J., In Proceedings of Thermochemical Conversion Program Annual Meeting SERI/CP-23 1-2355 Solar Energy Research Institute, Golden, CO, 1988 pp. 5-20. 

Russell, J.H., Sedlak, Dr. J.M., General Electric Company, Direct Energy Conversion Programs, Economic Comparison of Hydrogen Production Using Solid Polymer Electrolyte Technology for Sulfur Cycle Water Decomposition and Water Electrolysis, EPRI Research Project 1086-3, Final Report, December 1978. 

Recommendation 8-1. The Department of Energy should focus its natural gas conversion program on the develop-... 

Ryabev, Lev, Russia s Downsizing and Conversions Programs, The 7th Carnegie International Non-Proliferation Conference, Washington, D C., January 1-12, 1999. 

The option for data migration is to assess if it is technically feasible to migrate data. The supplier of the mass spectrometry software systems (Applied Biosystems/MDS Sciex) provides conversion programs to allow a user to migrate electronic records from the Macintosh to the Analyst system. Conversion is necessary as the file formats are completely different between the Macintosh and Windows NT environments. 

File Translator — Data hie conversion program that takes Macintosh formatted data hies and converts them to single or mulhple Analyst format hies (WIFF). 

ExptFile Converter — Experiment file conversion program that combines a Macintosh state file and a Macintosh experiment file and generates an Analyst data acquisition method file (DAM). 

Many manufacturers have large data banks using, for example, sieve analysis and they need to continue generating data in the same form. To cater for this need, some manufacturers of MALLS instruments install a conversion program, so that the instruments provide data that can be compared with historical data. However, Austin [190] compared sieve analyses with Sedigraph and Microtrac data and found that the conversion... 

CONVERTER. A rapid 2D to 3D conversion program marketed by Accelrys. It uses a distance geometry approach to modeling, which covers a wider range of conformations than other methods. 

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