smisample: SMILES file in 'SMIset' object
In girke-lab/ChemmineR-release: Cheminformatics Toolkit for R

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

1	data(smisample)

Object of class smiset

Object stores 100 molecules from a sample SMILES file.

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

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

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

girke-lab/ChemmineR-release documentation built on May 17, 2019, 5:26 a.m.

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