Release Date: 1 February 2008
Namedt_symclass - find the symmetry class of an atom
Generic Prototypedt_symclass(dt_Handle, dt_Boolean) => dt_Integer
C Prototype#include "dt_smiles.h"
dt_Integer dt_symclass(dt_Handle atom, dt_Boolean iso)
FORTRAN Prototypeinclude 'dt_f_smiles.inc'
integer*4 dt_f_symclass(atom, iso)
DescriptionFinds the symmetry class for the given atom. This will cause the values to be calculated if they haven't been already. The molecule must be in the modify-off state.
The flag 'iso' controls whether the isomeric or unique SMILES is used. If 'iso' is TRUE, the symmetry order is found for the isomeric SMILES, otherwise, the symmetry order is found for the unique SMILES.
Return ValueReturns the symmetry class of the atom. For all other objects, this property is defined as -1.
Related Topicsdt_addatom(3) dt_chiclass(3) dt_chiorder(3) dt_chiperm(3) dt_chiseq(3) dt_chival(3) dt_setchival(3) dt_symorder(3)