Calculate the PubChem Molecular Fingerprints (in Complete Format) — extractDrugPubChemComplete • Rcpi

Calculate the PubChem Molecular Fingerprints (in Complete Format)

Usage

extractDrugPubChemComplete(molecules, silent = TRUE)

Arguments

molecules: Parsed molucule object.
silent: Logical. Whether the calculating process should be shown or not, default is TRUE.

Value

An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.

Details

Calculate the 881 bit fingerprints defined by PubChem.

See also

extractDrugPubChem

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
# \donttest{
mol = readMolFromSmi(smi, type = 'mol')
#> Error in parseSmiles(smi): The package "rcdk" is required to parse SMILES
fp  = extractDrugPubChemComplete(mol)
#> Error: object 'mol' not found
dim(fp)# }
#> Error: object 'fp' not found