Volume 1 Chapter 5 Guide to Search Details in Volume 2
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Two-dimensional searching of chemical structures involves a search of the
chemical connectivity field of database entries. In this chapter it is
convenient to first develop the features of a 2D connectivity search test in
terms of Basic QUEST and then illustrate how the instruction packet can be
easily constructed using Graphics QUEST3D.
Four types of 2D chemical connectivity search are available, as illustrated
below.
- Substructure Search
Ex. Find all compounds containing the fragment :
- Exact or Identity Search
Ex. Does the database contain the following compound?
- Generic Search
Ex. Find compounds
where
- MM is a second-row transition metal, but not Ru or Pd
- ..... is a single, double or delocalised double bond
- OH is attached to the phenyl ring at the 3- or 4-position
- Similarity Search
Ex. Find the 50 structures in the database which are most similar to
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Volume 1 Chapter 6 2D Searching in Basic QUEST.