Rcpi (version 1.8.0)

extractDrugKR: Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Compact Format)

Description

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

Usage

extractDrugKR(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

Logical. Whether the calculating process should be shown or not, default is TRUE.

Value

A list, each component represents one of the molecules, each element in the component represents the index of which element in the fingerprint is 1. Each component's name is the length of the fingerprints.

Details

Calculate the 4860 bit fingerprint defined by Klekota and Roth.

See Also

extractDrugKRComplete

Examples

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