genAPDescriptors: Generate AP Descriptors

Description Usage Arguments Value Author(s) Examples

View source: R/sim.R

Description

Generates Atom Pair descriptors using a fast C function.

Usage

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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

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

ChemmineR documentation built on May 31, 2017, 12:23 p.m.

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