extractDrugGraph {Rcpi} | R Documentation

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

### Description

Calculate the Graph Molecular Fingerprints (in Compact Format)

### Usage

    extractDrugGraph(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 graph molecular fingerprints. Similar to the standard type by simply considers connectivity. 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

extractDrugGraphComplete

### Examples

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

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

[Package Rcpi version 1.16.2 Index]