convSDFtoAP: Atom pair library

In wind22zhu/BioMedR: Generating Various Molecular Representations for Chemicals, Proteins, DNAs, RNAs and Their Interactions

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.

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 <[e-mail]>,

Examples

data(sdfbcl)

apset <- convSDFtoAP(sdfbcl)

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