genAPDescriptors {ChemmineR} | R Documentation

## Generate AP Descriptors

### Description

Generates Atom Pair descriptors using a fast C function.

### Usage

    genAPDescriptors(sdf,uniquePairs=TRUE)

### Arguments

`sdf` | A single SDF object.
`uniquePairs` | When the same atom pair occurs more than once in a single compound, should the names be unique or not? Setting this to true will take slightly longer to compute.

### Value

A vector of descriptors for the compound given. An AP object can be generated as shown in the example below.

### Author(s)

Kevin Horan

### Examples

    	library(ChemmineR)
    	data(sdfsample)
    	sdf = sdfsample[[2]]
    	ap = new("AP", AP=genAPDescriptors(sdf))

[Package ChemmineR version 3.39.2 Index]