FP-class: Class '"FP"'

In ChemmineR: Cheminformatics Toolkit for R

Description

Container for storing the fingerprint of a single compound. The FPset class is used for storing the fingerprints of many compounds.

Objects from the Class

Objects can be created by calls of the form new("FP", ...).

Slots

fp:

Object of class "numeric"

foldCount:

Object of class "numeric"

type:

Object of class "character"

Methods

as.character

signature(x = "FP"): returns fingerprint as character string

as.numeric

signature(x = "FP"): returns fingerprint as numeric vector

as.vector

signature(x = "FP"): returns fingerprint as numeric vector

coerce

signature(from = "FPset", to = "FP"): coerce FPset component to list with many FP objects

coerce

signature(from = "numeric", to = "FP"): construct FP object from numeric vector

show

signature(object = "FP"): prints summary of FP

c

signature(x = "FP"): concatenates any number of FP objects

fold

signature(x = "FP"): fold fingerprint in half

foldCount

signature(x = "FP"): number of times this object has been folded

fptype

signature(x = "FP"): the type of this fingerprint

numBits

signature(x = "FP"): the number of bits in this fingerprint

Author(s)

Thomas Girke

References

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

See Also

Related classes: SDF, SDFset, SDFstr, AP, APset, FPset.

Examples

showClass("FP")

## Instance of FP class
data(apset)
fpset <- desc2fp(apset)
(fp <- fpset[[1]])

## Class usage
fpc <- as.character(fp)
fpn <- as.numeric(fp)
as(fpn, "FP")
as(fpset[1:4], "FP") 

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