dt_setchival

Daylight v4.9
Release Date: 1 February 2008

Name

dt_setchival - specify the chiral value of an atom object

Generic Prototype

dt_setchival(dt_Handle, dt_Handle, dt_Integer) => dt_Boolean

C Prototype

#include "dt_smiles.h"

dt_Boolean dt_setchival(dt_Handle atom, dt_Handle sequence, dt_Integer chival)

FORTRAN Prototype

include 'dt_f_smiles.inc'

logical dt_f_setchival(atom, sequence, chival)

integer*4 atom
integer*4 sequence
integer*4 chival

Description

Sets the chiral value around the given chiral center 'atom'. The parameter 'sequence' must be a sequence or stream of bonds; the chirality is set 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. If the value being set is DX_CHI_NONE, the sequence may be NULL_OB.

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 Value