Daylight v4.9
Release Date: 1 February 2008


dt_cansmiles - retrieve the canonical SMILES string of an object

Generic Prototype

dt_cansmiles(dt_Handle, dt_Boolean) => dt_String

C Prototype

#include "dt_smiles.h"

dt_String dt_cansmiles(dt_Integer *len, dt_Handle object, dt_Boolean iso)

FORTRAN Prototype

include ''

integer*4 dt_f_cansmiles(object, iso, string)

integer*4 object
logical iso
character*() string


Returns the canonical SMILES for the given object.

The 'iso' parameter tells whether the SMILES string should contain isomeric labelings (isotopic and chiral information).

If 'object' is a molecule or reaction, returns the canonical SMILES for the given object. The molecule or reaction must be in the modify-off state.

A canonical SMILES with isomeric information specified is called an absolute SMILES. Without isomeric information, it is called a unique SMILES.

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 Value

Returns the canonical SMILES string. For objects other than molecules and reactions the cansmiles is defined as the 'invalid string'.

Related Topics

dt_alloc_mol(3) dt_arborder(3) dt_arbsmiles(3) dt_mod_on(3) dt_mod_off(3) dt_smilin(3)