read.SMIset: SMILES file to 'SMIset'
In ChemmineR: Cheminformatics Toolkit for R

Description Usage Arguments Details Value Author(s) References See Also Examples

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.

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

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

...

SMIset

for details see ?"SMIset-class"

Thomas Girke

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

Functions: read.SDFset

## 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")