maximallyDissimilar


	  The set of items from which to pick <code>n</code> dissimlar items. This can be a list of
	  anything that the similarity function will accept. By default this will be
	  an APset.
	

compounds


	  The number of dissimilar items to return.
	


	  The similarity function to use. By default Tanimoto will be used on APset objects.
	  Internally, this will be converted to a distance function using <code>1-similarity(a,b)</code>, so
	  whatever similarity function you use should return a value between 0 and 1.
	

similarity


	Find a set of compounds that are far away from each other.


dissimilar

ChemmineR is a cheminformatics package for analyzing drug-like small molecule data in R. Its latest version contains functions for efficient processing of large numbers of molecules, physicochemical/structural property predictions, structural similarity searching, classification and clustering of compound libraries with a wide spectrum of algorithms. In addition, it offers visualization functions for compound clustering results and chemical structures.

Thomas Girke

ChemmineR

Cheminformatics Toolkit for R

maximallyDissimilar function

The set of items from which to pick <code>n</code> dissimlar items. This can be a list of
	  anything that the similarity function will accept. By default this will be
	  an APset.

The number of dissimilar items to return.

The similarity function to use. By default Tanimoto will be used on APset objects.
	  Internally, this will be converted to a distance function using <code>1-similarity(a,b)</code>, so
	  whatever similarity function you use should return a value between 0 and 1.

Find a set of compounds that are far away from each other.

maximallyDissimilar: Maximally Dissimilar

Description

Usage

Arguments

Value

Details

References

Examples