extractDrugKR {Rcpi} | R Documentation

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

### Description

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

### Usage

    extractDrugKR(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

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

extractDrugKRComplete

### Examples

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

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

[Package Rcpi version 1.16.2 Index]