Volume 1 Chapter 6 Implicit and Explicit Hydrogen Atoms

Back to Table of Contents

6.3 Graphics QUEST3D

QUEST3D allows you to construct a connectivity search test instruction packet through the use of menus and sub-menus. Full details of the functionality of the commands in these menus are set out in Vol.2.

The BUILD menu (see below) is used to construct the fragment skeleton either:

The 2D-CONSTRAIN sub-menu (see below) is used to specify the parameters of atom property records and other fragment environment parameters.

6.3.1 Examples

It is instructive to show here two simple examples - numerous others are given in chapters 1 and 2 of Vol.2.

Ex.1 This illustrates the atom-by-atom and bond-by-bond construction of a fragment skeleton.

Please press <RETURN> to continue. Thank you.

Ex.2 Suppose we wish to search for the azetidine fragment shown in (a) below.

(a)

We will impose the constraint that the the N atom must carry one terminal hydrogen atom.

Back to Table of Contents

Volume 1 Chapter 6 Menu and Sub-menu Summary.