R/378-extractDrugKR.R
extractDrugKRComplete.Rd
Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Complete Format)
extractDrugKRComplete(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.
Calculate the 4860 bit fingerprint defined by Klekota and Roth.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugKRComplete(mol) dim(fp) # }