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Daylight v4.9 Release Date: 1 February 2008 Namedt_xsmiles - retrieve the exchange SMILES string of an objectGeneric Prototypedt_xsmiles(dt_Handle, dt_Boolean, dt_Boolean) => dt_StringC Prototype#include "dt_smiles.h"dt_String dt_xsmiles(dt_Integer *len, dt_Handle object, dt_Boolean iso, dt_Boolean explicit) FORTRAN Prototypeinclude 'dt_f_smiles.inc'integer*4 dt_f_xsmiles(object, iso, explicit, string)
integer*4 object
DescriptionReturns the exchange SMILES for the given object. An exchange SMILES is a SMILES string which does not use Daylight aromaticity conventions. Exchange SMILES show aromatic rings in their kekule form.The 'iso' parameter tells whether the SMILES string should contain isomeric labelings (isotopic and chiral information). The 'explicit' parameter tells whether the SMILES string should contain all explicit atomic properties. If set, all atoms are shown with brackets and all hydrogen counts and other atomic properties are explicit. If 'object' is a molecule or reaction, returns the exchange SMILES for the given object. The molecule or reaction must be in the modify-off state. Note that the string is part of the object 'object' and may change or be discarded if 'object' is modified or deallocated. In general, the string should be copied by the application. Return ValueReturns the exchange SMILES string. For objects other than molecules and reactions the xsmiles is defined as the 'invalid string'.Related Topicsdt_alloc_mol(3) dt_arborder(3) dt_arbsmiles(3) dt_cansmiles(3) dt_mod_on(3) dt_mod_off(3) dt_smilin(3) |