extractDrugKRComplete: Calculate the KR (Klekota and Roth) Molecular Fingerprints...

extractDrugKRCompleteR Documentation

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.

Details

Calculate the 4860 bit fingerprint defined by Klekota and Roth.

Value

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

See Also

extractDrugKR

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

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

road2stat/Rcpi documentation built on Sept. 17, 2024, 9:44 p.m.