fingerprint_OB {ChemmineOB} | R Documentation

## Fingerprints from OpenBabel

### Description

Generates fingerprints using OpenBabel. The compound format can be specified as anything supported by OpenBabel. The fingerprint name can also be specified.

### Usage

    fingerprint_OB(obmolRefs, fingerprintName)

### Arguments

`obmolRefs` | A list of OBMol references ( of class '_p_OpenBabel__OBMol') representing the molecules to compute properites for. If you have your molecules in string format, you can create a list of OBMol references using the `forEachMol` function, see the example.
`fingerprintName` | The name of the fingerprint to generate. A list of available names can be found with "obabel -L fingerprints". Currently that list is: "FP2", "FP3", "FP4", and "MACCS".

### Value

A matrix of binary values is returned. There is a row for each compound. The length of a row is determined by the fingerprint specified.

### Author(s)

Kevin Horan

### Examples

    ## Not run:
    	molRefs = forEachMol("SMILES","C1CCCCC1\ttest-compound-name",identity)
    	fingerprint_OB(molRefs,"FP3")

    ## End(Not run)

[Package ChemmineOB version 1.30.0 Index]