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Home ChemPack TRANSPEC Data Exchange Format Keywords /SMAP
See also: Other keywords 

/SMAP

Key line: 
 
/SMAP,n,NSCode (A7,1X,I4,1X,I4)
Data line: 
 
NSCode*(SCode) (1X,A6)
maximum of 10 codes per line !
Default: NSCode = 0

Henneberg et al. [M1, Z1] have defined structural fragments which they use in their system MassLib. The keyword /SMAP provides the frame for storing these codes. The fragment codes are designated by standardized symbols which consist of a maximum of 6 characters. The first character defines a group of related codes. This group character is separated by a colon from the following subcode (max. 4 characters).


Last Update: 2023-Feb-06