Volume 1 Chapter 6 2D Similarity Searching in Basic Quest

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6.4.2 GRAPHICS QUEST3D

Ex.1 As for Basic QUEST, we will again use the example of p-aminophenol.

At this stage there are 3 possible responses:

Response 1

Response 2

Response 3

Ex.2 This illustrates a very useful facility whereby you can specify the query fragment simply by its refcode.

It obviates the need to construct a very large query fragment using the BUILD menu and 2D- CONSTRAIN sub-menu.

We will repeat the similarity search for p-aminophenol, using its refcode AMPHOL.

The dialogue will be as follows:

At the end of the search of the database the output is displayed as shown earlier in this chapter for Ex.2 using Basic QUEST.

In the above example the Tanimoto similarity coefficient (the default) is used.

If you wish to use the Dice coefficient then instead of typing SIMI TO REFCODE,

Similarity searches need not be conducted against all entries in the database.

As indicated earlier in Basic QUEST, you can conduct a similarity search using assigned bit screens and/or defined tests. If tests are utilised then the search should be initiated using the QUEST sub- menu.

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Volume 1 Chapter 7 3D Searching The 3D CONSTRAIN Menu.