SMILES file to SMIset

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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

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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

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## 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")

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