BioMedR (version 1.2.1)

convSDFtoAP: Atom pair library

Description

Atom pair library

Usage

convSDFtoAP(sdfset, type = "AP", uniquePairs = TRUE)

Arguments

sdfset

Objects of classes SDFset or SDF

type

if type="AP", the function returns APset/AP objects; if type="character", it returns the result as a character vector of length one. The latter is useful for storing AP data in tabular files.

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

APset

if input is SDFset

AP

if input is SDF

Details

Creates from a SDFset a searchable atom pair library that is stored in a container of class APset.

Examples

# NOT RUN {
data(sdfbcl)

apset <- convSDFtoAP(sdfbcl)

# }