smisample: SMILES file in 'SMIset' object

Description Usage Format Details Source References Examples

Description

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

Usage

1

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

1
2
3
data(smisample)
smiset <- smisample
view(smiset[1:4])

girke-lab/ChemmineR-git-svn-bridge documentation built on May 17, 2019, 5:25 a.m.