apset: Atom pairs stored in 'APset' object

In ChemmineR: Cheminformatics Toolkit for R

Description

Atom pairs for 100 molecules stored in sdfsample.

Usage

data(apset)

Format

Object of class apset

Details

Object stores atom pairs of 100 molecules.

Source

apset <- sdf2ap(sdfsample)

References

Chen X and Reynolds CH (2002). "Performance of similarity measures in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients", J Chem Inf Comput Sci.

Examples

data(apset)
apset[1:4]
view(apset[1:4])

Example output

An instance of "APset" with 4 molecules
$`650001`
An instance of "AP"
<<atom pairs>>
53688190976 53688190977 53688190978 53688190979 53688190980 ... length: 528 

$`650002`
An instance of "AP"
<<atom pairs>>
53688190976 53688190977 53688190978 53688190979 53689239552 ... length: 325 

$`650003`
An instance of "AP"
<<atom pairs>>
52615496704 53688190976 53688190977 53689239552 53697627136 ... length: 325 

$`650004`
An instance of "AP"
<<atom pairs>>
52617593856 52618642432 52619691008 52619691009 52628079616 ... length: 496 

ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.