Rcpi (version 1.8.0)

extractDrugMACCSComplete: Calculate the MACCS Molecular Fingerprints (in Complete Format)

Description

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')
mol = readMolFromSmi(smi, type = 'mol')
fp  = extractDrugMACCSComplete(mol)
dim(fp)