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*SUMFORMULA

*SUMFORMULA is used to test for a specified number of atoms of a particular element or group of elements in the sum formula ie. summed over all residues.

Graphics QUEST3D Procedure

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

Basic QUEST Procedure

Ex.1

T1 *SUMF SE .EQ. 8

This will register hits for all entries whose sum formula (summed over all residues) contains 8 selenium atoms.

Ex.2

T1 *SUMF 7A .GT. 4

This will register hits for all entries whose sum formula contains more than 4 atoms of group 7A elements (halogens).

Ex.3

T1 *SUMF Os 6-8

This will register hits for all entries whose sum formula contains 6 or 7 or 8 osmium atoms.

Remarks

The syntax of this test is

*SUMF EL .LO. n

*SUMF EL a b

where

• EL is the element symbol or group element symbol
• .LO. is a logical operator
• n is the number of atoms
• a b are the minimum and maximum number of atoms in the range

Related Bit Screens

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

Related Keywords

*NRESIDUES, *MAXATOMICNO, *ELEMENT, *RESFORMULA, *RESIDUE, *FORMULA

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