convSDFtoAP: Atom pair library

Description Usage Arguments Details Value Author(s) Examples

View source: R/713-convSDFtoAP.R

Description

Atom pair library

Usage

1
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.

Details

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

Value

APset

if input is SDFset

AP

if input is SDF

Author(s)

Min-feng Zhu <wind2zhu@163.com>,

Examples

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3

wind22zhu/BioMedR documentation built on Oct. 21, 2019, 12:51 p.m.