SDFstr-class {ChemmineR} | R Documentation

## Class "SDFstr"

### Description

List-like container for storing one or many molecules from an SD (or MOL) file. Each component of an `SDFstr` object stores the SD data line by line from a single molecule in a character vector. The `SDFstr` class is an intermediate container to import SD files into the more important `SDFset` object or to export the data back from an `SDFset` container to a valid SD file.

### Objects from the Class

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

### Slots

`a`:

  Object of class `"list"` with `character` components

### Methods

[

  `signature(x = "SDFstr")`: subsetting of class with bracket operator

[[

  `signature(x = "SDFstr")`: returns single component as character vector

[[<-

  `signature(x = "SDFstr")`: replacement method for single `SDFstr` component

[<-

  `signature(x = "SDFstr")`: replacement method for several `SDFstr` components

coerce

  `signature(from = "character", to = "SDFstr")`: `as(character, "SDFstr")`

coerce

  `signature(from = "list", to = "SDFstr")`: `as(list, "SDFstr")`

coerce

  `signature(from = "SDF", to = "SDFstr")`: `as(sdf, "SDFstr")`

coerce

  `signature(from = "SDFset", to = "SDFstr")`: `as(sdfset, "SDFstr")`

coerce

  `signature(from = "SDFstr", to = "list")`: `as(sdfstr, "list")`

coerce

  `signature(from = "SDFstr", to = "SDFset")`: `as(sdfstr, "SDFset")`

length

  `signature(x = "SDFstr")`: returns length of `SDFstr`

sdfstr2list

  `signature(x = "SDFstr")`: accessor method to return `SDFstr` as `list`

sdfstr2list<-

  `signature(x = "SDFstr")`: replacement method for several `SDFstr` components

show

  `signature(object = "SDFstr")`: prints summary of `SDFstr`

### Author(s)

Thomas Girke

### References

SDF format definition: http://www.symyx.com/downloads/public/ctfile/ctfile.jsp

### See Also

Related classes: SDFset, AP, APset

Import function: read.SDFstr("some_SDF_file")

### Examples

    showClass("SDFstr")

    ## Instances of SDFstr class
    data(sdfsample); sdfset <- sdfsample
    sdfstr <- as(sdfset, "SDFstr")
    sdfstr[1:4] # print summary of container content
    sdfstr[[1]] # returns character vector

    ## Import: sdfstr <- read.SDFstr("some_SDF_file")
    ## Export: write.SDF(sdfstr, "some_file.sdf")

[Package ChemmineR version 3.36.0 Index]