Release Date: 1 February 2008
Namedt_chival - compute the chiral value around an atom
Generic Prototypedt_chival(dt_Handle, dt_Handle) => dt_Integer
C Prototype#include "dt_smiles.h"
dt_Integer dt_chival(dt_Handle atom, dt_Handle sequence)
FORTRAN Prototypeinclude 'dt_f_smiles.inc'
integer*4 dt_f_chival(atom, sequence)
DescriptionCalculates the chiral value around the given chiral center 'atom'. The parameter 'sequence' must be a sequence of bonds; the chirality is determined with respect to the order of the bonds in this sequence. Chirality will be one of: DX_CHI_NONE, DX_CHI_THCCW, DX_CHI_THCW.
The given sequence must meet the following conditions: All of the bonds must join to the chiral center 'atom', and the sequence must contain all of the bonds to the chiral atom.
Implicit hydrogens are handled by specifying a hydrogen atom as an element of the sequence (as opposed to a bond). If no hydrogen is handy, dt_isohydro(3) can be called.
Return ValueReturns the chiral value. For all other objects, this property is defined as -1.
Related Topicsdt_chiclass(3) dt_chiorder(3) dt_chiperm(3) dt_chiseq(3) dt_ischiral(3) dt_setchival(3) dt_symclass(3) dt_symorder(3)