maximallyDissimilar {ChemmineR} | R Documentation

## Maximally Dissimilar

### Description

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

### Usage

    maximallyDissimilar(compounds, n, similarity = cmp.similarity)

### Arguments

`compounds` | The set of items from which to pick `n` dissimlar items. This can be a list of anything that the similarity function will accept. By default this will be an APset.
`n` | The number of dissimilar items to return.
`similarity` | The similarity function to use. By default Tanimoto will be used on APset objects. Internally, this will be converted to a distance function using `1-similarity(a,b)`, so whatever similarity function you use should return a value between 0 and 1.

### Details

This will run in O(length(compounds)n) time. Based on the algorithm described in (Higgs,1997).

### Value

A vector of indexes of the dissimilar items.

### Author(s)

Kevin Horan

### References

Higgs, R.E., Bemis, K.G., Watson, I.A., and Wikel, J.H. 1997. Experimental designs for selecting molecules from large chemical databases. J. Chem. Inf. Comput. Sci. 37, 861-870

### Examples

    	data(apset)
    	maximallyDissimilar(apset,10)

[Package ChemmineR version 3.40.0 Index]