Release Date: 1 February 2008
Namedt_smilin - interpret a SMILES string
Generic Prototypedt_smilin(dt_String) => dt_Handle
C Prototype#include "dt_smiles.h"
dt_Handle dt_smilin(dt_Integer length, dt_String string)
FORTRAN Prototypeinclude 'dt_f_smiles.inc'
DescriptionInterprets the given SMILES string and allocates a new molecule or reaction object. A reaction will be created only if the reaction toolkit license is available. If a reaction SMILES is given for a program which does not have the reaction toolkit license, dt_smilin() fails as if an invalid molecule SMILES was input.
Any errors or warnings detected during the SMILES interpretation are put in a special error buffer. These messages and/or warnings are accessed via dt_smilinerrors(3).
Return ValueReturns the handle of a new molecule object, or NULL_OB if the string does not represent a valid molecule or reaction. Also returns NULL_OB if the string is a valid reaction but the reaction toolkit license is not available.
Related Topicsdt_alloc_mol(3) dt_arborder(3) dt_arbsmiles(3) dt_arbstream(3) dt_canstream(3) dt_cansmiles(3) dt_origstream(3) dt_setarborder(3) dt_smilinerrors(3)
BugsThis function clears all error messages. That is, calling dt_smilin(3) has the side effect calling dt_errorclear(3) -- all previously-generated error messages, from Toolkit internal error detection, and those errors explicitly saved via dt_errorsave(3) are discarded.