write.SMI: SMI export function

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

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)

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