Volume 2 Chapter 10 Search Menu *RESFORMULA

Back to Table of Contents

*RESIDUE

Function

*RESIDUE is used to test for specified numbers of atoms of elements in a single residue.

Graphics QUEST3D Procedure

The equivalent test construction in Graphics QUEST3D is discussed under FORMULAE.

Basic QUEST Procedure

In the following examples it should be noted that element/atom numbers can be in any order.

Ex.1

T1 *RESI C10 N2 H12 O6

This will register hits for entries in which a single residue contains C10 and N2 and H12 and O6.

This is an inclusive test ie. the test will succeed if other elements are also present in the residue.

By analogy with *ELEMENT the test can also be expressed as :

T1 *RESI C10 & N2 & H12 & O6

Ex.2

T1 *RESI C10-12 + H9-13 + O6 + N2 + 7A1-2

This will register hits for entries in which a single residue contains 10-12 carbon atoms, 9-13 hydrogen atoms,

6 oxygen atoms, 2 nitrogen atoms and 1-2 atoms of elements of group 7A (halogens).

The use of + in the test indicates that this is an exclusive test,

ie. the test will fail if other elements are also present in the residue.

Ex.3

T1 *RESI + I1

This will register hits for entries in which a single residue contains 1 iodine atom and no other elements ie. this test would find all iodides.

Remarks

Note that & and + must not be used together in the same test.

Related Bit Screens

*RESIDUE automatically sets the appropriate query screens for the relevant elements (bit screens 1-31 in Appendix 1).

Related Keywords

*NRESIDUES, *MAXATOMICNO, *ELEMENT, *SUMFORMULA, *RESFORMULA, *FORMULA

Back to Table of Contents

Volume 2 Chapter 10 Search Menu RETRIEVE.