extractDrugExtendedComplete {Rcpi} | R Documentation

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

### Description

Calculate the Extended Molecular Fingerprints (in Complete Format)

### Usage

    extractDrugExtendedComplete(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

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

extractDrugExtended

### Examples

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

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

[Package Rcpi version 1.24.0 Index]