dt_setmap

Daylight v4.9
Release Date: 1 February 2008

Name

dt_setmap - merge the reaction map classes of two atoms

Generic Prototype

dt_setmap(dt_Handle, dt_Handle) => dt_Boolean

C Prototype

#include "dt_smiles.h"

dt_Boolean dt_setmap(dt_Handle atom1, dt_Handle atom2)

FORTRAN Prototype

include 'dt_f_smiles.inc'

logical dt_f_setmap(atom1, atom2)

integer*4 atom1
integer*4 atom2

Description

Assigns the two atoms to the same map class. The given atoms must be part of the same reaction. One of the two atoms must be from the reactant molecule, the other from the product molecule.

The result of this function is that the two given atoms, plus any atoms which were already mapped to one of the given atoms, are assigned to the same map class set. Effectively, this function merges the map class sets to which the two given atoms belong.

If 'atom2' is NULL_OB, atom1 is removed from the current set to which it belongs and is placed in a set by itself.

This function will ultimately trigger the recalculation of the canonical SMILES for the reaction, which can be time-consuming.

Return Value