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

In wind22zhu/BioMedR: Generating Various Molecular Representations for Chemicals, Proteins, DNAs, RNAs and Their Interactions

Description

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

Usage

extrDrugKRComplete(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.

Author(s)

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

See Also

extrDrugKR

Examples

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

wind22zhu/BioMedR documentation built on Oct. 21, 2019, 12:51 p.m.