extractDrugKRComplete {Rcpi} | R Documentation

## Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Complete Format)

### Description

Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Complete Format)

### Usage

    extractDrugKRComplete(molecules, silent = TRUE)

### Arguments

`molecules` | Parsed molucule object.
`silent` | Logical. Whether the calculating process should be shown or not, default is `TRUE`.

### Details

Calculate the 4860 bit fingerprint defined by Klekota and Roth.

### 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

extractDrugKR

### Examples

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

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

[Package Rcpi version 1.16.2 Index]