CONVERT program

If the user has a favorite evaluation program that he knows how to operate, he may use FIT2D as a converter program only - or he may directly resort to a standalone format converter program. Converters which output at least human-readable ASCII format are frequently available at synchrotron radiation facilities - and ASCII file import should be supported by any reasonable program. 

Three API File Converter programs were supplied for the conversion of the Macintosh format data and meta data hies by Applied Biosystems, die software supplier. These are... 

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]. 

During the process of conversion, a program may drop some information produced by other software because the format conventions cannot handle this additional information. For example, when the J ACMP format is converted to a Molfile, its content is reduced to structural data only, without spectra data. In other cases, a... 

A widely used 3D structure generator is CONCORD [131, 132] (for a more detailed description see Chapter II, Section 7.1 in the Handbook). CONCORD is also a rule- and data-based program system and uses a simplified force field for geometry optimization, CONCORD converts structures from 2D to 3D fairly fast... 

SymApps converts 2D structures From the ChemWindow drawing program into 3D representations with the help of a modified MM2 force field (see Section 7.2). Besides basic visualization tools such as display styles, perspective views, and light source adjustments, the module additionally provides calculations of bond lengths, angles, etc, Moreover, point groups and character tables can be determined. Animations of spinning movements and symmetry operations can also he created and saved as movie files (. avi). 

The design of the synthesis foi 1 is now finished. The target eompound (1) can be simplified to eommeicially available starting materials which can easily be converted to the target compound in the synthesis direction, Figure 10.3-56 shows the entire synthesis tree interactively developed with the WODCA program. 

It is always possible to convert internal to Cartesian coordinates and vice versa. However, one coordinate system is usually preferred for a given application. Internal coordinates can usefully describe the relationship between the atoms in a single molecule, but Cartesian coordinates may be more appropriate when describing a collection of discrete molecules. Internal coordinates are commonly used as input to quantum mechanics programs, whereas calculations using molecular mechanics are usually done in Cartesian coordinates. The total number of coordinates that must be specified in the internal coordinate system is six fewer... 

In most programs, it is still possible to input a geometry manually in an ASCII input file. If the geometry is already in a file but of the wrong format, there are several utilities for converting molecular structure files. The most popular of these is the Babel program, which is described in Appendix A. 

Some systems can give quantitative results from known pieces of data complete with proper units. For example, these systems can take all the starting information and then determine a set of equations from the available list that can yield the desired result. The program could subsequently convert units or algebraically solve the equations if necessary. 

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