Volume 2 Chapter 10 Search Menu RETRIEVE

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SAVE

Function

SAVE is used to specify which output files are to be saved for kept hits.

Graphics QUEST3D Procedure

Equivalent commands in Graphics QUEST3D are discussed under SAVE ASER, SAVE FBIB, SAVE FCON,

SAVE FDAT, SAVE REFC.

Basic QUEST Syntax

SAVE  file1  file2  file3  ....     

where file1, file2, file3 etc. are the mnemonics of the files to be saved.

Remarks

A number of different output files can be saved from the search process :

These output files can then be used as input to programs supplied by the CCDC or written by users.

FBIB, FCON and FDAT are the 3 files used in Versions 1 and 2 of the CSDS and are retained as output options since many users have software to operate on them. Additionally, the FDAT file is used in the CSDS as input to the programs GSTAT and PLUTO.

REFC is simply a file of reference codes for the kept hits.

ASER is the file format of the search file - in other words, if ASER is saved for accepted hits the output file represents a subset of the total database and can itself be subsequently searched by QUEST.

It should be remembered that if the number of accepted hits is large then sufficient disk space must be available to accommodate saved output files.

A separate SAVE command can be used for each output file to be saved or the various files can be specified in a single command.

Basic QUEST Procedure

Ex. 1

SAVE ASER
T1  *CLAS  .EQ.   58
QUES  T1

In this example we save a search file ASER of all entries corresponding to alkaloids (class 58).

This saved file can then be used in later detailed connectivity searches.

This procedure would result in faster connectivity searches and this would benefit the user who wishes to conduct many searches of this specialised subset of the total database.

Ex.2

SAVE NONE

This command cancels all previous SAVE commands.

Related Command

INFO

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Volume 2 Chapter 10 Search Menu SAVE ASER.