smisample: SMILES file in 'SMIset' object
In girke-lab/ChemmineR: Cheminformatics Toolkit for R
smisample 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])
girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.
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| smisample | 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])
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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