smisample: SMILES file in 'SMIset' object

In ChemmineR: Cheminformatics Toolkit for R

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])

Example output

$`650001`
An instance of "SMI"
[1] "O=C(NC1CCCC1)CN(c1cc2OCCOc2cc1)C(=O)CCC(=O)Nc1noc(c1)C"

$`650002`
An instance of "SMI"
[1] "O=c1[nH]c(=O)n(c2nc(n(CCCc3ccccc3)c12)NCCCO)C"

$`650003`
An instance of "SMI"
[1] "s1c(nnc1NC(=O)c1c(O)n2c3c(CCC2)cccc3c1=O)C(C)C"

$`650004`
An instance of "SMI"
[1] "S(c1n(c2c(n(c(=O)n(c2=O)C)C)n1)CC)CC(=O)NCCc1cc(OC)c(OC)cc1"

ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.