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Home ChemPack CStruct Class TCTab Methods MatchAtomTemplate
See also: SumForContained, SearchSubStruc 

MatchAtomTemplate

Unit:SDL_cstruct
Class:TCTab
Declaration:procedure MatchAtomTemplate (An, Nb: shortint; TypB: BondListType; var AtomsMatched: AtListType);

The method MatchAtomTemplate searches for all atoms in a structure which fulfill some restrictions given by the atomic number, the number of bonds and a list of bond types. These restrictions are defined by the parameters An, Nb, and TypB in the following way:

An : An < 0     atom must not have that atomic number
An = 0     atomic number is not considered at all
An > 0     atom must have that atomic number
Bn : Bn < 0     atom must not have that number of bonds
Bn = 0     number of bonds is not considered at all
Bn > 0     atom must have exactly that number of bonds
TypB : list of bond types

The method returns a list of atoms, which fulfill the given restrictions.

Example: In order to find all atoms of a molecule which are not carbon atoms, and have exactly 1 double bond, one has to issue the following command: CT.MatchAtomTemplate (-6, 1, (1, (btDouble, 0,0,0,0,0,0,0,0,0)));

Last Update: 2023-Dec-13