FP-class {ChemmineR} | R Documentation |
"FP"
Container for storing the fingerprint of a single compound. The FPset
class is used for storing the fingerprints of many compounds.
Objects can be created by calls of the form new("FP", ...)
.
fp
:Object of class "numeric"
foldCount
:Object of class "numeric"
type
:Object of class "character"
signature(x = "FP")
: returns fingerprint as character string
signature(x = "FP")
: returns fingerprint as numeric vector
signature(x = "FP")
: returns fingerprint as numeric vector
signature(from = "FPset", to = "FP")
: coerce FPset
component to list with many FP
objects
signature(from = "numeric", to = "FP")
: construct FP
object from numeric vector
signature(object = "FP")
: prints summary of FP
signature(x = "FP")
: concatenates any number of FP
objects
signature(x = "FP")
: fold fingerprint in half
signature(x = "FP")
: number of times this object has been folded
signature(x = "FP")
: the type of this fingerprint
signature(x = "FP")
: the number of bits in this fingerprint
Thomas Girke
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.
Related classes: SDF, SDFset, SDFstr, AP, APset, FPset.
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")