R/377-extractDrugPubChem.R
extractDrugPubChemComplete.Rd
Calculate the PubChem Molecular Fingerprints (in Complete Format)
extractDrugPubChemComplete(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 881 bit fingerprints defined by PubChem.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugPubChemComplete(mol) dim(fp) # }