ChemmineR (version 2.24.2)

genAPDescriptors: 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.

Examples

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