Release Date: 1 February 2008
Namedt_smilin_addh - interpret a SMILES string, add selected hydrogens
Generic Prototypedt_smilin_addh(dt_String) => dt_Handle
C Prototype#include "dt_smiles.h"
dt_Handle dt_smilin_addh(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_addh() fails as if an invalid molecule SMILES was input.
Explicit hydrogens in the input SMILES string are not suppressed. Hydrogens attached to stereocenters are made explicit atoms.
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.