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

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

View source: R/375-extractDrugMACCS.R

Description

Calculate the MACCS Molecular Fingerprints (in Complete Format)

Usage

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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.

Author(s)

Nan Xiao <https://nanx.me>

See Also

extractDrugMACCS

Examples

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

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

Rcpi documentation built on Nov. 20, 2017, 2:01 a.m.