extrDrugEstateComplete: Calculate the E-State Molecular Fingerprints (in Complete...

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

Description

Calculate the E-State Molecular Fingerprints (in Complete Format)

Usage

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extrDrugEstateComplete(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

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

Details

79 bit fingerprints corresponding to the E-State atom types described by Hall and Kier.

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

extrDrugEstate

Examples

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

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