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

In BioMedR: Generating Various Molecular Representations for Chemicals, Proteins, DNAs/RNAs and Their Interactions

Description

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

Usage

extrDrugKR(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

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.

Author(s)

Min-feng Zhu <[e-mail]>, Nan Xiao <http://r2s.name>

See Also

extrDrugKRComplete

Examples

smi = system.file('vignettedata/test.smi', package = 'BioMedR')
mol = readMolFromSmi(smi, type = 'mol')
fp  = extrDrugKR(mol)
head(fp)

BioMedR documentation built on Nov. 17, 2017, 10:08 a.m.