ChemmineR (version 2.24.2)

smisample: 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

Source

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

Details

Object stores 100 molecules from a sample SMILES file.

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])