Structure file formats

Dalby A, J G Nourse, W D Hounshell, A K I Gushurst, D L Grier, B A Leland and J Laufer 1991 Description of Several Chemical Structure File Formats Used by Computer Programs Developei at Molecular Design Limited, journal of Chemical Information and Computer Science 32 244-255. 

VMD is designed for the visualization and analysis of biological systems such as proteins, nucleic acids, and lipid bilayer assemblies. It may be used to view more general molecules, as VMD can read several different structural file formats and display the contained structure. VMD provides a wide variety of methods for rendering and coloring a molecule. VMD can be used to animate and analyze the trajectory of a molecular dynamics (MD) simulation. 

B. A., Laufer, J. Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited. J. Chem. Inf. Comput. Sci. 1992, 32, 244-255. 

ROSDAL. Linear notation scheme devised by the Beilstein Institute. It can contain just connection table information, or it may also contain atom coordinates. Several chemical information systems can convert ROSDAL strings to other structure file formats. 

Software References Compatible structure file formats... 

There are many programs available to parse the various molecular structure file format. OpenBabel is an open-source program that can read many file formats and produce a SMILES representation of molecular structure. There are many other commercial products that can do this as well. In the following examples, the OpenBabel/plpythonu implementation of molfile parsing will be used. This was introduced in Chapter 10. The code to define the necessary functions is shown in the Appendix. 

The chemistry rules approach ended up being the basis for the original three-dimensional biomolecular structure file format, the PDB format from the Protein Data Bank at Brookhaven (Bernstein et al., 1977). These records, in general, lack complete bond information for biopolymers. The working assumption is that no residue dictionary is required for interpretation of data encoded by this approach, just a table of bond lengths and bond types for every conceivable pair of bonded atoms is required. 

A. Dalby, J. Nourse, W. D. Hounshell, A. Gushurst, D. Grier, B. Leland, and J. Laufer, /. Chetn. Inf. Comput. Set., 32, 244 (1992). Description of Several Chemical Structure File Formats Used by Computer Programs Developed at Molecular Design Limited. 

Although all reaction database systems come with their native structure editor for query input, most of them permit input of structures or reactions produced by standard chemical drawing programs, linear notations (SMILES), or standard structure file formats. 

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