genAPDescriptors: Generate AP Descriptors

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

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))

girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.