Rcpi (version 1.8.0)

extractDrugMACCS: Calculate the MACCS Molecular Fingerprints (in Compact Format)

Description

Calculate the MACCS Molecular Fingerprints (in Compact Format)

Usage

extractDrugMACCS(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

Logical. Whether the calculating process should be shown or not, default is TRUE.

Value

A list, each component represents one of the molecules, each element in the component represents the index of which element in the fingerprint is 1. Each component's name is the length of the fingerprints.

Details

The popular 166 bit MACCS keys described by MDL.

See Also

extractDrugMACCSComplete

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp  = extractDrugMACCS(mol)
head(fp)