read.SMIset {ChemmineR} | R Documentation

## SMILES file to `SMIset`

### Description

Imports one or many molecules from a SMILES file and stores content in a `SMIset` container. The input file is expected to contain one SMILES string per row with tab-separated compound identifiers at the end of each line. The compound identifiers are optional.

### Usage

    read.SMIset(file, removespaces = TRUE, ...)

### Arguments

`file` | path/name to a SMILES file
`removespaces` | if set to `TRUE` spaces will be removed
`...` | option to pass on additional arguments

### Details

...

### Value

`SMIset` | for details see ?"SMIset-class"

### 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

Functions: `read.SDFset`

### Examples

    ## Write instance of SMIset class to SMILES file
    data(smisample); smiset <- smisample
    # write.SMI(smiset[1:4], file="sub.smi")

    ## Import SMILES file
    # read.SMIset("sub.smi")

[Package ChemmineR version 3.42.2 Index]