Calculate the MACCS Molecular Fingerprints (in Complete Format)

Share:

Description

Calculate the MACCS Molecular Fingerprints (in Complete Format)

Usage

1
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 <http://nanx.me>

See Also

extractDrugMACCS

Examples

1
2
3
4
5
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

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

Want to suggest features or report bugs for rdrr.io? Use the GitHub issue tracker.