extrDrugMACCSComplete: Calculate the MACCS Molecular Fingerprints (in Complete...

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

Description

Calculate the MACCS Molecular Fingerprints (in Complete Format)

Usage

extrDrugMACCSComplete(molecules, silent = TRUE)

Arguments

molecules	Parsed molucule object.
silent	Logical. Whether the calculating process should be shown or not, default is TRUE.

Details

The popular 166 bit MACCS keys described by MDL.

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

extrDrugMACCS

Examples

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

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