Volume 2 Chapter 3 3D-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 3D 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 464 520 AT2 C 2 :XY 275 308 AT3 C 2 :XY 270 759 AT4 C 2 :XY 632 513 AT5 O 1 :XY 730 241 BO 1 2 1 BO 2 3 1 BO 1 3 1 BO 1 4 1 BO 4 5 2 GEOM SETUP X1 2 3 DEFINE D1 1 2 DEFINE D2 1 3 DEFINE TAU1 5 4 1 X1 C OVERLAP OF CRYSTAL FRAGMENTS PERMITTED C SEARCH FOR ALL CRYSTAL FRAGMENTS NFRAG -99 ENANT NOIN 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 3 3D-Constrain Sub-menu DEL-INSTRUCTIONS .