dt_molecule

Daylight v4.9
Release Date: 1 February 2008

Name

dt_molecule - return the molecule of an object

Generic Prototype

dt_molecule(dt_Handle) => dt_Handle

C Prototype

#include "dt_smiles.h"

dt_Handle dt_molecule(dt_Handle object)

FORTRAN Prototype

include 'dt_f_smiles.inc'

integer*4 dt_f_molecule(object)

integer*4 object

Description

Some objects have a 'hidden' molecule object associated with them. It is often convenient to use this molecule, rather than recreating it.

In general, you must not alter or deallocate this molecule, as it is owned by the object 'object'. The object uses the molecule, and then deallocates it when it is done with it.

If a THOR object (datatree, dataitem, datafield) contains a SMILES of any sort, the TDT maintains a molecule object for that SMILES. That molecule is returned by dt_molecule(3).

Return Value