Calculate the PubChem Molecular Fingerprints (in Complete Format)

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Description

Calculate the PubChem Molecular Fingerprints (in Complete Format)

Usage

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extractDrugPubChemComplete(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 881 bit fingerprints defined by PubChem.

Value

An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.

Author(s)

Nan Xiao <http://nanx.me>

See Also

extractDrugPubChem

Examples

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smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

mol = readMolFromSmi(smi, type = 'mol')
fp  = extractDrugPubChemComplete(mol)
dim(fp)

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