extractDrugMACCSComplete: Calculate the MACCS Molecular Fingerprints (in Complete...
In road2stat/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery
extractDrugMACCSComplete R Documentation
Calculate the MACCS Molecular Fingerprints (in Complete Format)
Description
Calculate the MACCS Molecular Fingerprints (in Complete Format)
Usage
extractDrugMACCSComplete(molecules, silent = TRUE)
Arguments
molecules
Parsed molucule object.
silent
Logical. Whether the calculating process
should be shown or not, default is TRUE.
Details
The popular 166 bit MACCS keys described by MDL.
Value
An integer vector or a matrix. Each row represents one molecule,
the columns represent the fingerprints.
See Also
extractDrugMACCS
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp = extractDrugMACCSComplete(mol)
dim(fp)
road2stat/Rcpi documentation built on Sept. 17, 2024, 9:44 p.m.
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| extractDrugMACCSComplete | R Documentation |
Calculate the MACCS Molecular Fingerprints (in Complete Format)
Description
Calculate the MACCS Molecular Fingerprints (in Complete Format)
Usage
extractDrugMACCSComplete(molecules, silent = TRUE)
Arguments
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Details
The popular 166 bit MACCS keys described by MDL.
Value
An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.
See Also
extractDrugMACCS
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp = extractDrugMACCSComplete(mol)
dim(fp)
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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