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2.5 QUEST3D: Worked Examples Overview


There now follows in Chapter 3 a set of worked examples of the use of QUEST3D for a wide variety of tasks. It is hoped that working through some or all of these examples will provide the new user with a good overview of the facilities available.

Examples requiring the sketching of a chemical fragment

Initiating QUEST3D in graphics mode (Section 3.1) presents the BUILD menu. This is the essential starting point for all searches involving a chemical fragment. Searches of this type represent the most common use of QUEST3D in the research environment.

Examples 1 - 5 develop the 'fragment' theme from the location of a simple fragment (Example 1), through the application of 2D chemical constraints (Example 2) to the specification of geometrical parameters and their use in 3D searches (Examples 3 and 4). The location of structures that exhibit specific non-bonded contact distances is covered in Example 5.

These five examples illustrate the use of the various sub-menus of BUILD and, where necessary, additional notes on certain QUEST3D commands are included in the examples.

Examples of non-structural searches

These searches are all initiated via the SEARCH menu (called directly from the BUILD menu) or by use of one of the SEARCH sub-menus.

Non-structural searches covered in Examples 6-10 illustrate text and numeric searches, the location of specific elements or element types, molecular formula searches, and the use of the REDUCED-CELL sub-menu.

Use of the Worked Examples

All examples are complete in themselves. They describe all mouse clicks required to carry out the search(es) illustrated. Additional notes on specific features of the system are also included where appropriate.

Some users may wish to begin their exploration of the CSD System at Example 6, before attempting the simple fragment search of Example 1.

Feedback!

The examples have been chosen to illustrate most major features of QUEST3D. Comments on the examples, from both novice and more experienced users, are very welcome for incorporation (or not!) in later Editions of this Guide.


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