fingerprintOB: Fingerprints from OpenBabel

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

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)

girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.