R/377-extractDrugPubChem.R
extractDrugPubChem.Rd
Calculate the PubChem Molecular Fingerprints (in Compact Format)
extractDrugPubChem(molecules, silent = TRUE)
molecules | Parsed molucule object. |
---|---|
silent | Logical. Whether the calculating process
should be shown or not, default is |
A list, each component represents one of the molecules, each element in the component represents the index of which element in the fingerprint is 1. Each component's name is the length of 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 = extractDrugPubChem(mol) head(fp) # }