Release Date: 1 February 2008
Namedt_dbo - compute the double-bond orientation between bonds
Generic Prototypedt_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 Prototypeinclude 'dt_f_smiles.inc'
integer*4 dt_f_dbo(bond, bond1, bond2)
DescriptionCalculates 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 ValueReturns the bond orientation. For all other objects, this property is defined as -1.
Related Topicsdt_addbond(3) dt_bond(3) dt_bondorder(3) dt_bondtype(3) dt_setbondorder(3) dt_setbondtype(3) dt_setdbo(3)