SMI-class {ChemmineR} | R Documentation

## Class `"SMI"`

### Description

Container for storing the SMILES string of a single molecule.

### Objects from the Class

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

### Slots

`smiles`:

  Object of class `"character"` of length one

### Methods

as.character

  `signature(x = "SMI")`: returns content as character vector

coerce

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

coerce

  `signature(from = "SMIset", to = "SMI")`: `as(smiset, "SMI")`

show

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

### Author(s)

Thomas Girke

### References

SMILES (Simplified molecular-input line-entry system) format definition: http://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system

### See Also

Related classes: SMIset, SDF, SDFset

### Examples

    showClass("SMI")

    ## Instances of SMI class
    data(smisample); smiset <- smisample
    (smi <- smiset[[1]]) # returns first molecule in smiset as SMI object

[Package ChemmineR version 2.30.2 Index]