write.SMI: SMI export function

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

View source: R/AllClasses.R

Description

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

Usage

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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

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## 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)

ChemmineR documentation built on Sept. 14, 2017, 2:01 a.m.