Rcpi (version 1.8.0)

extractDrugKRComplete: Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Complete Format)

Description

Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Complete Format)

Usage

extractDrugKRComplete(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 4860 bit fingerprint defined by Klekota and Roth.

See Also

extractDrugKR

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp  = extractDrugKRComplete(mol)
dim(fp)