FP-class {ChemmineR} | R Documentation

## Class `"FP"`

### 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")

[Package ChemmineR version 3.42.2 Index]