fingerprintOB {ChemmineR} | R Documentation

## Fingerprints from OpenBabel

### Description

Generates fingerprints from SDFsets using OpenBabel. The name of the fingerprint can also be set and can be anything available through OpenBabel. You can see what this list is by executing "obabel -L fingerprints". Results are returned as an FPset.

### Usage

    fingerprintOB(sdfSet, fingerprintName)

### Arguments

`sdfSet` | Input compounds to generate fingerprints for.
`fingerprintName` | The name of the fingerprint in Open Babel. A list of available names can be found by executing "obabel -L fingerprints". Currently that list is: "FP2", "FP3", "FP4", and "MACCS".

### Value

An FPset with an element for each given compound.

### Author(s)

Kevin Horan

### Examples

    	## Not run:
    		data(sdfsample)
    		fpset = fingerprintOB(sdfsample)

    ## End(Not run)

[Package ChemmineR version 3.42.2 Index]