dt_dbo

Daylight v4.9
Release Date: 1 February 2008

Name

dt_dbo - compute the double-bond orientation between bonds

Generic Prototype

dt_dbo(dt_Handle, dt_Handle, dt_Handle) => dt_Integer

C Prototype

#include "dt_smiles.h"

dt_Integer dt_dbo(dt_Handle bond, dt_Handle bond1, dt_Handle bond2)

FORTRAN Prototype

include 'dt_f_smiles.inc'

integer*4 dt_f_dbo(bond, bond1, bond2)

integer*4 bond
integer*4 bond1
integer*4 bond2

Description

Calculates the double-bond orientation between bonds 'bond1' and 'bond2'. Bond 'bond' is a double bond. Both 'bond1' and 'bond2' are single bonds attached to the atoms at each end of 'bond', one to each atom.

Valid values are DX_CHI_CIS, DX_CHI_TRANS, DX_CHI_NO_DBO. The latter indicates that the configuration is unspecified.

When an implicit hydrogen atom is bonded to one of the central atoms (see dt_hcount(3)) its cis/trans bond is not represented in the molecule. Since there is no bond object to pass to this function, any hydrogen-atom object (not a bond) is used for 'bond1', 'bond2', or both. If no other hydrogen atom is handy, a suitable one may be obtained by calling dt_isohydro(3).

Return Value