The SDL Component Suite is an industry leading collection of components supporting scientific and engineering computing. Please visit the SDL Web site for more information....



CalcAttributes


Unit:SDL_cstruct
Class:TCTab
Declaration:function CalcAttributes: integer;

This routine calculates and sets the attributes of all atoms of a given molecule according to their structural properties. In addition, the function returns the number of rings in the molecule. The number of rings is the smallest number of smallest rings.

Hint 1: If the structure is changed by some method, the atom attributes are not recalculated automatically.

Hint 2: The function CalcAttributes can process rings which are not larger than MaxRingSize atoms. If the molecule contains any rings larger than MaxRingSize the result is wrong.


Last Update: 2012-Oct-20