SMI-class: Class '"SMI"'

In ChemmineR: Cheminformatics Toolkit for R

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

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