extrDrugPubChemComplete: Calculate the PubChem Molecular Fingerprints (in Complete...

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

Description

Calculate the PubChem Molecular Fingerprints (in Complete Format)

Usage

extrDrugPubChemComplete(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)

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

See Also

extrDrugPubChem

Examples

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

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