extractDrugPubChem {Rcpi} | R Documentation

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

### Description

Calculate the PubChem Molecular Fingerprints (in Compact Format)

### Usage

    extractDrugPubChem(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 881 bit fingerprints defined by PubChem.

### 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

extractDrugPubChemComplete

### Examples

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

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

[Package Rcpi version 1.30.0 Index]