extractDrugMACCS: Calculate the MACCS Molecular Fingerprints (in Compact...

In road2stat/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

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.

Details

The popular 166 bit MACCS keys described by MDL.

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.

See Also

extractDrugMACCSComplete

Examples

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

mol = readMolFromSmi(smi, type = 'mol')
fp  = extractDrugMACCS(mol)
head(fp)

road2stat/Rcpi documentation built on Sept. 17, 2024, 9:44 p.m.