extractDrugMACCS {Rcpi} | R Documentation

## 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.

### Author(s)

Nan Xiao <https://nanx.me>

### See Also

extractDrugMACCSComplete

### Examples

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

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

[Package Rcpi version 1.16.2 Index]