extractDrugPubChemComplete {Rcpi} | R Documentation |
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 |
Calculate the 881 bit fingerprints defined by PubChem.
An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.
Nan Xiao <https://nanx.me>
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugPubChemComplete(mol) dim(fp)