read.SMIset: SMILES file to 'SMIset'

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

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")

girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.