Release Date: 1 February 2008
Namedt_chiperm - permute a bond to first in a sequence of bonds preserving chirality
Generic Prototypedt_chiperm(dt_Handle, dt_Handle, dt_Integer) => dt_Handle
C Prototype#include "dt_smiles.h"
dt_Handle dt_chiperm(dt_Handle sequence, dt_Handle bond, dt_Integer chival)
FORTRAN Prototypeinclude 'dt_f_smiles.inc'
integer*4 dt_f_chiperm(sequence, bond, chival)
DescriptionGiven a sequence of bonds having the chiral value 'chival', modifies the sequence so that the chiral value is preserved, but that it begins with the bond 'bond'. The function also has the effect of dt_reset(3) on the sequence.
The given sequence must meet the following conditions: All of the bonds must join to the chiral center, 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 modified sequence or the NULL_OB if an error is detected.
Related Topicsdt_alloc_seq(3) dt_addbond(3) dt_bond(3) dt_bondorder(3) dt_bondtype(3) dt_chiclass(3) dt_chiorder(3) dt_chiseq(3) dt_chival(3) dt_ischiral(3) dt_next(3) dt_reset(3) dt_setbondorder(3) dt_setbondtype(3) dt_setchival(3)