extractDrugExtended {Rcpi} | R Documentation

## Calculate the Extended Molecular Fingerprints (in Compact Format)

### Description

Calculate the Extended Molecular Fingerprints (in Compact Format)

### Usage

    extractDrugExtended(molecules, depth = 6, size = 1024, silent = TRUE)

### Arguments

`molecules` | Parsed molucule object.
`depth` | The search depth. Default is `6`.
`size` | The length of the fingerprint bit string. Default is `1024`.
`silent` | Logical. Whether the calculating process should be shown or not, default is `TRUE`.

### Details

Calculate the extended molecular fingerprints. Considers paths of a given length, similar to the standard type, but takes rings and atomic properties into account into account. This is hashed fingerprints, with a default length of 1024.

### 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

extractDrugExtendedComplete

### Examples

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

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

[Package Rcpi version 1.20.1 Index]