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

Description Usage Arguments Details Value Author(s) See Also Examples

Description

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

Usage

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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 <wind2zhu@163.com>, Nan Xiao <http://r2s.name>

See Also

extrDrugKR

Examples

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

BioMedR documentation built on July 5, 2019, 9:03 a.m.