smisample {ChemmineR} | R Documentation

## SMILES file in `SMIset` object

### Description

First 100 compounds from PubChem SD file (Compound_00650001_00675000.sdf.gz) converted to SMILES format

### Usage

    data(smisample)

### Format

Object of class `smiset`

### Details

Object stores 100 molecules from a sample SMILES file.

### Source

ftp://ftp.ncbi.nih.gov/pubchem/Compound/CURRENT-Full/SDF/Compound_00650001_00675000.sdf.gz

### References

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

### Examples

    data(smisample)
    smiset <- smisample
    view(smiset[1:4])

[Package ChemmineR version 3.42.2 Index]