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

extractDrugMACCSCompleteR Documentation

Calculate the MACCS Molecular Fingerprints (in Complete Format)

Description

Calculate the MACCS Molecular Fingerprints (in Complete Format)

Usage

extractDrugMACCSComplete(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.

See Also

extractDrugMACCS

Examples

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

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

nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.