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2.11 Display of the Results of the Search

In QUEST3D an example of the display of a hit is shown below.

This is termed the 2D/3D display mode with:

• the 2D chemical diagram in the upper-right

• the 3D crystal diagram in the main drawing area

• the reference information in the dialogue area

• a dialbox in the lower-right to manipulate the 3D crystal diagram

• menu commands surrounding the dialbox

The reference information in the dialogue area is:

JEBTAL
Hexaoxa(2.2.1.2.2.1)(mp!2$)!2$cyclophane benzene clathrate
C40 H32 O6,C6 H6
G.R.Brown,S.S.Chana,J.F.Stoddart,A.M.Z.Slawin,D.J.Williams
J.Chem.Soc.,Perkin Trans.1, , 211,1989

The 3D crystal diagram is colour-coded by element type:

C

green

N

blue

O

red

S

yellow

If you select To 2D in the menu bar then the only diagram displayed is the 2D chemical diagram.

If you select To 3D in the menu bar then the only diagram displayed is the 3D crystal diagram - below.

The dialbox allows you to rotate, translate and scale the 3D crystal diagram.

The menu commands allow a number of actions, which are grouped as follows:

• COLOUR
  • to colour the crystal diagram in various ways
• CONTROL
  • to control acceptance of the current hit and termination of the search process
• DIALBOX
  • to rotate, translate and scale the crystal diagram
• 3D-SEARCH-INFO
  • to provide 3D-search information
• FAST
  • to initiate a "fast continue" search mode
• LABEL
  • to label the crystal diagram
• MEASURE
  • to display specified measurements in the crystal diagram, eg. interatomic distances, etc.
• OPTIONS
  • to obtain more information on the current hit
• RENDER
  • to restore the screen display, toggle hydrogens, unit cell outline etc.

Basic QUEST Procedure

In QUEST the corresponding display for the entry JEBTAL is

---------+---------+---------+---------+---------+---------+---------+---------+
JEBTAL
Hexaoxa(2.2.1.2.2.1)(mp!2$)!2$cyclophane benzene clathrate
C40 H32 O6,C6 H6
G.R.Brown,S.S.Chana,J.F.Stoddart,A.M.Z.Slawin,D.J.Williams
J.Chem.Soc.,Perkin Trans.1, , 211,1989
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

At this stage typing a single-letter results in actions such as those listed above for CONTROL, FAST and OPTIONS.

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Volume 1 Chapter 2 Continuation or Termination.