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3.3 Summary of the Search Process and its Menus

1. The skeleton fragment is built using the BUILD menu. Simple editing of the fragment can be done in the BUILD menu but more elaborate editing requires the EDIT menu.

2. 2D constraints can be applied to the search fragment using the 2D-CONSTRAIN sub-menu, accessible from the BUILD menu. These constraints include the specification of attached hydrogen atoms, the level and nature of allowed substitution, etc.

3. 3D constraints can be applied to the search fragment using the 3D-CONSTRAIN sub-menu, accessible from the BUILD menu. These constraints include the definition of geometrical parameters, the selection of their values to lie in specified ranges, etc.

4. The structure is defined, either in the BUILD menu or in the 2D-CONSTRAIN or 3D-CONSTRAIN sub-menus. Defining the structure is simply a declaration that the formulation of the search structure is complete, resulting in the establishment of a connectivity test.

5. Non-structural tests can be defined and bit screens set using the SEARCH menu and its associated sub-menus.

6. If we wish to arrange for special display (PRINT) output, the saving of output files, etc. these options can be specified using the SEARCH menu.

7. Finally, defined tests are combined with logical operators to constitute the search question. This is accomplished using the QUEST sub-menu, accessible from both the BUILD and SEARCH menus.

   Notes

   • For any structural (fragment-based) search you must use 1, 4. 7. If constraints are involved then 2 and/or 3 are required.
   • If the search is totally non-structural then you use 5, 7.
   • At any stage before 7 you can go back to an earlier stage to define new tests or modify old tests.
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   Volume 1 Chapter 3 Basic Conventions and Concepts.