Search the CSD using QUEST

NOTE: The following brief instructions are written for local users to work with Quest. The online documents on the CCDC web site provide more details. However, we highly recommend ConQuest because of its better graphic interface and many new features. Please see the instructions for ConQuest.

1. Open a UNIX shell: Click the left mouse button on Desktop (in the toolbox in the upper left corner), then click on UNIX shell in the new pop-up menu. 
2. With the mouse cursor positioned in the new UNIX shell, type quest filename where filename is the name of the file in which you want to store your search results. The UNIX system is case-sensitive; for example, "published.data" is different than "PUBLISHED.data".
3. At the > prompt, type init 17 or init -17 to initialize the program for the SGI terminal.
4. The program will ask if you want to PURGE your journal. Type y and hit the <enter> key.
5. When the CSD intro screen appears, click the left mouse button in the CSD intro screen to start the graphics program. The BUILD menu will appear.
6. Start your search:
   1. specify what you are searching for
   2. specify how you want the data to be saved
   3. search the CSD
   4. keep or reject structures that have met your search requirements

General Outline of Program

Define Structure

Declares that the structure in the drawing area is finished, and QUEST initiates the QUEST sub-menu for searching.

Draw

Used to construct a continuous string of atoms. There is an "active" atom indicated by a red cross; any atom that you select from the element type window will be connected to the "active" atom. Once connected, the new atom becomes the "active" atom.
TO DEACTIVATE AN ACTIVATED ATOM, click on the atom until the red cross-hairs on the atom disappear.

Move

There is no "active" atom in MOVE mode. To add to a fragment, place an atom on the screen and then click on another atom to form a bond between this atom and the new atom.

Element

The current element type is displayed in the box in the lower right corner of the element type menu. The most common elements are given in the box and the remaining elements can be accessed by selecting OTHER (a periodic table is displayed, click on the desired element).

Bond

A variety of bond types are displayed in this window with the selected bond type type"boxed". VBT = "variable bond type", used to specify bonds that may have variable Windowbond types during search. VPA = "variable point of attachment", used to specify various atoms to which the specified atom may be bonded.

Building

TEMPLATES can be selected to specify pre-defined fragmentss

Specific GROUPS can be selected to specify pre-defined fragments

Fragment CHAIN builds a chain of a specified number of atoms

RING builds a ring of a specified number of atoms

LIGAND builds a ligand of a specified multiplicity

FUSE joins togethertwo fragments with the deletion of two atoms and one bond

SPIRO fuses two fragments by a common atom

REPEAT builds a repeat unit of a specified multiplicity

DELATM deletes one or more atoms

DELBND deletes one or more bonds

CLEAR deletes structure in drawing area.

2D, 3D Constrain

Used for more advanced searches. Structures can be constrained by designating hydrogens, charges, total coordination numbers at specific sites, etc.

Grid

displays grid for assisting in drawing. 2D structures do NOT have to be drawn to scale.

Command

bypasses the graphical interface, allows command input of information.

Refresh

redisplays the structure in its origional position. Same as clicking on the CSD logo.

Cancel

cancels current operation

Help

invokes help menus

Exit

exit from program

SEARCH MENU

EDIT MENU

FILES MENU

QUEST MENU

DISPLAY MENU