Volume 1 Chapter 6 2D Searching Overview

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6.2 Basic QUEST

6.2.1 Simple Examples

Before describing the details of connectivity searching in Basic QUEST it will be instructive to consider a few simple examples.

Ex.1

Find all entries which contain the thiourea substructure:

The search question could be formulated as follows:

T1  *CONN
AT1  N  1
AT2  C  3  0
AT3  N  1
AT4  S  1  0
BO  1  2  1
BO  2  3  1
BO  2  4  2
END
QUES  T1

Ex.2 Find all entries in which the carboxylate group is bonded through both oxygen atoms to Cd or Zn:

The search question could be formulated as follows:

T1  *CONN
ELDEF  MM = Cd, ZN
AT1  MM  2
AT2  O  2
AT3  C  2
AT4  O  2
BO  1  2
BO  1  4
BO  2  3  1,2,7
BO  3  4  1,2,7
END
QUES  T1

Ex.3 Find acyclic ethers represented by the substructure:

In this case three different connectivity search tests will be used to illustrate various features:

T1  *CONN         T2  *CONN         T3  *CONN
AT1  C  1         AT1  C  1  E      AT1  C  1  3
AT2  O  2         AT2  O  2         AT2  O  2
AT3  C  1         AT3  C  1         AT3  C  T3
BO  1  2  A       BO  1  2  A       BO  1  2  A
BO  2  3  A       BO  2  3  A       BO  2  3  A
END               END               END
QUES  T1          QUES  T2          QUES  T3

Ex.4 Find entries containing the substructure:

Three different connectivity search tests will be used to illustrate new features:

T1  *CONN         T2  *CONN           T3  *CONN
AT1  S  2         AT1  S  2           AT1  S  2
AT2  C  2         AT2  C  2           AT2  C  2
AT3  N  2         AT3  N  2           AT3  N  2
AT4  C  2         AT4  C  2           AT4  C  2
AT5  C  1         AT5  C  1           AT5  C  1
BO   1  2         BO   1  2           BO   1  2
BO   2  3         BO   2  3           BO   2  3
BO   3  4         BO   3  4           BO   3  4
BO   4  1         BO   4  1           BO   4  1
BO   3  5         BO   3  5           BO   3  5
END               NOCR                NOLN
QUES  T1          END                 END
                  QUES  T2            QUES  T3

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Volume 1 Chapter 6 Summary of Connectivity Search Test Instructions.