SMD structures

SMD File. The SMD file represents the global connection to the operating system. It may contain a single SMD structure or several SMD structures. 

Information Blocks. Each SMD structure is divided, again, into several information blocks each containing special data associated with the corresponding SMD structure. These blocks are to serve as simple transport mediums for information, i.e., no checking on its consistency and correctness is done. It is entirely up to the writing program to ensure the validity of the information and the reading system to interpret only those blocks which it is able to handle. 

Example 1 SMD Structure of 2-Hydroxypyridine-N-oxide. Our first example deals with a single molecule. The molecular diagram and the corresponding SMD file are given in Figure 2 with detailed information on the meaning of the different entries described in italic letters. The SMD file starts with a special start record for an SMD structure ... 

DBS Block The Dynamical Data Set (DDS) block enables the storage of any data related to the SMD structure. The different items can be defined dynamically in scalorized as well as in vectorized form. 

Figure 3. Information hierarchy in the SMD structure of 2-Hydroxypyridine-N-oxide given by Figure 2.

Example 2 SMD Structure of a Polyphenylsulfide-Polymer. In this example, the SMD format is used for an economic storage of a polymer by representing it as a chain of its monomers, with each monomer in the chain described as a superatom. As can be realized from Figure 4 the CT block is structured via a subblock CTPl. 

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