Volume 2 Chapter 2 2D-Constrain Sub-menu DEFINE-STRUCTURE

Function

DEFINE-STRUCTURE is used to declare that the formulation of the search fragment is now complete.

Example

Select DEFINE-STRUCTURE

The BUILD menu is restored and after a few seconds the
connectivity bit screens scroll through the dialogue area. These are terminated
by, for example,
Total Number of Screens Set = 35

At this point a 2D connectivity test has been defined and if you wish to examine it then, for example:

Select TYPE

T1 *CONN
NFRAG   1
AT1 C 3                                            :XY   498   494
AT2 C 2                                            :XY   248   289
AT3 C 2                                            :XY   268   721
AT4 C 2                                            :XY   709   485
AT5 O 1                                            :XY   752   279
BO 1 2 1
BO 2 3 1
BO 1 3 1
BO 1 4 1
BO 4 5 2
END

You may now use either the FASTQUEST or QUEST commands to initiate the search, or continue to define additional tests and set search parameters using the BUILD and other input menus.

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Volume 2 Chapter 2 2D-Constrain Sub-menu DICE .