R/375-extractDrugMACCS.R
extractDrugMACCSComplete.Rd
Calculate the MACCS Molecular Fingerprints (in Complete Format)
extractDrugMACCSComplete(molecules, silent = TRUE)
molecules | Parsed molucule object. |
---|---|
silent | Logical. Whether the calculating process
should be shown or not, default is |
An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.
The popular 166 bit MACCS keys described by MDL.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugMACCSComplete(mol) dim(fp) # }