Back to Table of Contents

SIMIL

SIMIL is used to declare that the formulation of the query structure for a similarity search is complete.

Remarks

SIMIL is the similarity counterpart of DEFINE-STRUCTURE for normal searches.

The maximum number of hits allowed for a similarity search is 500, ie. the 500 entries most similar to the query structure are selected.

A full discussion of similarity searching is to be found in chapter 6 of Vol.1.

Examples

Ex.1 Suppose you have constructed a query structure for similarity searching and set a STOP-LIMIT of 80 hits.

• Select SIMIL

• maximum of 80 entries will be returned by similarity search
  - SIMILarity search : Record Ignored

  The connectivity bit screens are displayed and might be terminated, for example, by:

  Total Number of Screens Set  =  51
  

  At this stage the instruction document might be as follows:

  STOP-LIMIT  80
  SIMILAR  TANI
  AT1  N  1  2  E    :XY 476 100
  AT2  C  3  0  E    :XY 500 396
  AT3  C  2  1  E    :XY 373 469
  AT4  C  2  1  E    :XY 373 616
  AT5  C  3  0  E    :XY 500 689
  AT6  C  2  1  E    :XY 627 616
  AT7  C  2  1  E    :XY 627 469
  AT8  O  1  1  E    :XY 521 900
  BO  1  2  1  A
  BO  2  3  5
  BO  3  4  5
  BO  4  5  5
  BO  5  6  5
  BO  6  7  5
  BO  7  2  5
  BO  5  8  1  A
  END

SIMILAR  DICE
 

Ex.2 Suppose you have constructed a query structure for similarity searching and not specified a STOP-LIMIT.

This means that the default STOP-LIMIT of 1000 entries is set.

• Select SIMIL

• stop limit of 1000 exceeds maximum allowed ( 500)
  maximum of 500 entries will be returned by similarity search
  - SIMILarity search : Record Ignored

  The connectivity bit screens are displayed and might be terminated, for example, by:

  Total Number of Screens Set  =  51

• XXXXX  WARNING 253 - n (atoms) > 50 or n (rings) > 100  -  see manual

DICE, TANI

See also Vol. 1, Chapter 6.

Back to Table of Contents

Volume 2 Chapter 2 2D-Constrain Sub-menu TANI.