Calculate the MACCS Molecular Fingerprints (in Complete Format)

Calculate the MACCS Molecular Fingerprints (in Complete Format)

Usage

extractDrugMACCSComplete(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

The popular 166 bit MACCS keys described by MDL.

See also

extractDrugMACCS

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  = extractDrugMACCSComplete(mol)
#> Error in eval(expr, envir, enclos): object 'mol' not found
dim(fp)# }
#> Error in eval(expr, envir, enclos): object 'fp' not found