write.SMI {ChemmineR} | R Documentation

## SMI export function

### Description

Writes one or many molecules stored in a `SMIset` object to a SMILES file.

### Usage

    write.SMI(smi, file, cid = TRUE, ...)

### Arguments

`smi` | object of class `SMIset`
`file` | name of SMILES file to write to
`cid` | if `cid = TRUE` the compound identifiers will be exported by appending them in tab-separated format to each SMILES string
`...` | option to pass on additional arguments

### Details

...

### 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: `write.SDF`

### Examples

    ## Instance of SMIset class
    data(smisample); smiset <- smisample

    ## Write objects of classes SMIset to file with and
    ## without compound identifiers
    # write.SMI(smiset[1:4], file="sub.smi", cid=TRUE)
    # write.SMI(smiset[1:4], file="sub.smi", cid=FALSE)

[Package ChemmineR version 3.36.0 Index]